[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate

C251H336Cl4N34O61S5 — CID 167547011

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
SMILESCNC(=O)c1cc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN1C(=O)C=CC1=O)C(C)C.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(N3CCOCC3)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(O)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(S(C)(=O)=O)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C65H88ClN9O15S.C63H84ClN9O15S.C62H83ClN8O16S2.C61H81ClN8O15S/c1-37(2)57(70-52(91)19-12-11-13-25-75-53(77)22-23-54(75)78)59(80)69-45(17-15-24-68-62(67)83)48(76)34-43-20-21-44(33-46(43)74-26-28-87-29-27-74)60(81)72(8)41(6)61(82)89-51-35-55(79)73(9)47-32-42(31-39(4)56(47)66)30-38(3)16-14-18-50(86-10)65(85)36-49(88-63(84)71-65)40(5)58-64(51,7)90-58;1-34(2)54(69-49(89)20-13-12-14-26-73-50(75)23-24-51(73)76)57(79)68-43(18-16-25-67-60(65)82)45(74)31-40-21-22-41(30-42(40)56(78)66-8)58(80)71(9)38(6)59(81)87-48-32-52(77)72(10)44-29-39(28-36(4)53(44)64)27-35(3)17-15-19-47(85-11)63(84)33-46(86-61(83)70-63)37(5)55-62(48,7)88-55;1-34(2)54(67-49(88)20-13-12-14-26-71-50(73)23-24-51(71)74)56(76)66-42(18-16-25-65-59(64)79)44(72)30-40-21-22-41(31-46(40)89(11,82)83)57(77)69(8)38(6)58(78)86-48-32-52(75)70(9)43-29-39(28-36(4)53(43)63)27-35(3)17-15-19-47(84-10)62(81)33-45(85-60(80)68-62)37(5)55-61(48,7)87-55;1-33(2)53(66-48(86)19-12-11-13-25-70-49(73)22-23-50(70)74)55(76)65-41(17-15-24-64-58(63)79)44(72)29-39-20-21-40(30-43(39)71)56(77)68(8)37(6)57(78)84-47-31-51(75)69(9)42-28-38(27-35(4)52(42)62)26-34(3)16-14-18-46(82-10)61(81)32-45(83-59(80)67-61)36(5)54-60(47,7)85-54/h14,16,18,20-23,31-33,37,40-41,45,49-51,57-58,85H,11-13,15,17,19,24-30,34-36H2,1-10H3,(H,69,80)(H,70,91)(H,71,84)(H3,67,68,83);15,17,19,21-24,28-30,34,37-38,43,46-48,54-55,84H,12-14,16,18,20,25-27,31-33H2,1-11H3,(H,66,78)(H,68,79)(H,69,89)(H,70,83)(H3,65,67,82);15,17,19,21-24,28-29,31,34,37-38,42,45,47-48,54-55,81H,12-14,16,18,20,25-27,30,32-33H2,1-11H3,(H,66,76)(H,67,88)(H,68,80)(H3,64,65,79);14,16,18,20-23,27-28,30,33,36-37,41,45-47,53-54,71,81H,11-13,15,17,19,24-26,29,31-32H2,1-10H3,(H,65,76)(H,66,86)(H,67,80)(H3,63,64,79)/b18-14+,38-16+;2*19-15+,35-17+;18-14+,34-16+/t40-,41+,45+,49+,50-,51+,57+,58+,64+,65+;37-,38+,43+,46+,47-,48+,54+,55+,62+,63+;37-,38+,42+,45+,47-,48+,54+,55+,61+,62+;36-,37+,41+,45+,46-,47+,53+,54+,60+,61+/m1111/s1
InChIKeyBXOOCDFLJOXRDO-KPZAFZTGSA-N
MW5107.77 g/mol
LogP20.71
Rot. Bonds91

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (PubChem CID 167547011) has the molecular formula C251H336Cl4N34O61S5 and a molecular weight of 5107.77 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
PubChem CID167547011
Molecular FormulaC251H336Cl4N34O61S5
Molecular Weight5107.77 g/mol
Exact Mass5102.16
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
SMILESCNC(=O)c1cc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN1C(=O)C=CC1=O)C(C)C.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(N3CCOCC3)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(O)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(S(C)(=O)=O)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C65H88ClN9O15S.C63H84ClN9O15S.C62H83ClN8O16S2.C61H81ClN8O15S/c1-37(2)57(70-52(91)19-12-11-13-25-75-53(77)22-23-54(75)78)59(80)69-45(17-15-24-68-62(67)83)48(76)34-43-20-21-44(33-46(43)74-26-28-87-29-27-74)60(81)72(8)41(6)61(82)89-51-35-55(79)73(9)47-32-42(31-39(4)56(47)66)30-38(3)16-14-18-50(86-10)65(85)36-49(88-63(84)71-65)40(5)58-64(51,7)90-58;1-34(2)54(69-49(89)20-13-12-14-26-73-50(75)23-24-51(73)76)57(79)68-43(18-16-25-67-60(65)82)45(74)31-40-21-22-41(30-42(40)56(78)66-8)58(80)71(9)38(6)59(81)87-48-32-52(77)72(10)44-29-39(28-36(4)53(44)64)27-35(3)17-15-19-47(85-11)63(84)33-46(86-61(83)70-63)37(5)55-62(48,7)88-55;1-34(2)54(67-49(88)20-13-12-14-26-71-50(73)23-24-51(71)74)56(76)66-42(18-16-25-65-59(64)79)44(72)30-40-21-22-41(31-46(40)89(11,82)83)57(77)69(8)38(6)58(78)86-48-32-52(75)70(9)43-29-39(28-36(4)53(43)63)27-35(3)17-15-19-47(84-10)62(81)33-45(85-60(80)68-62)37(5)55-61(48,7)87-55;1-33(2)53(66-48(86)19-12-11-13-25-70-49(73)22-23-50(70)74)55(76)65-41(17-15-24-64-58(63)79)44(72)29-39-20-21-40(30-43(39)71)56(77)68(8)37(6)57(78)84-47-31-51(75)69(9)42-28-38(27-35(4)52(42)62)26-34(3)16-14-18-46(82-10)61(81)32-45(83-59(80)67-61)36(5)54-60(47,7)85-54/h14,16,18,20-23,31-33,37,40-41,45,49-51,57-58,85H,11-13,15,17,19,24-30,34-36H2,1-10H3,(H,69,80)(H,70,91)(H,71,84)(H3,67,68,83);15,17,19,21-24,28-30,34,37-38,43,46-48,54-55,84H,12-14,16,18,20,25-27,31-33H2,1-11H3,(H,66,78)(H,68,79)(H,69,89)(H,70,83)(H3,65,67,82);15,17,19,21-24,28-29,31,34,37-38,42,45,47-48,54-55,81H,12-14,16,18,20,25-27,30,32-33H2,1-11H3,(H,66,76)(H,67,88)(H,68,80)(H3,64,65,79);14,16,18,20-23,27-28,30,33,36-37,41,45-47,53-54,71,81H,11-13,15,17,19,24-26,29,31-32H2,1-10H3,(H,65,76)(H,66,86)(H,67,80)(H3,63,64,79)/b18-14+,38-16+;2*19-15+,35-17+;18-14+,34-16+/t40-,41+,45+,49+,50-,51+,57+,58+,64+,65+;37-,38+,43+,46+,47-,48+,54+,55+,62+,63+;37-,38+,42+,45+,47-,48+,54+,55+,61+,62+;36-,37+,41+,45+,46-,47+,53+,54+,60+,61+/m1111/s1
InChIKeyBXOOCDFLJOXRDO-KPZAFZTGSA-N
XLogP20.71
TPSA1287.70 Ų
H-Bond Donors26
H-Bond Acceptors66
Rotatable Bonds91
Heavy Atoms355
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005107.77
LogP ≤ 520.71
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1066

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate with MolForge

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Related Compounds

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate
CID 122596980
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate
CID 167625640
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methoxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylbenzoyl]-methylamino]propanoate
CID 167542660
[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-hydroxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-morpholin-4-ylphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
CID 167606529
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate
CID 167551537
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methoxybenzoyl]-methylamino]propanoate
CID 122597060
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butylcarbamothioylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]-methylamino]propanoate
CID 167575446
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-3-methylbenzoyl]-methylamino]propanoate
CID 167701152
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-morpholin-4-ylanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 139458068
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 139458486
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[2-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate
CID 161357931
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate
CID 167706319

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate (CID 167547011) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate is CNC(=O)c1cc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN1C(=O)C=CC1=O)C(C)C.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(N3CCOCC3)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(O)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)CCCCCN3C(=O)C=CC3=O)C(C)C)c(S(C)(=O)=O)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?
The InChIKey is BXOOCDFLJOXRDO-KPZAFZTGSA-N. The full InChI is InChI=1S/C65H88ClN9O15S.C63H84ClN9O15S.C62H83ClN8O16S2.C61H81ClN8O15S/c1-37(2)57(70-52(91)19-12-11-13-25-75-53(77)22-23-54(75)78)59(80)69-45(17-15-24-68-62(67)83)48(76)34-43-20-21-44(33-46(43)74-26-28-87-29-27-74)60(81)72(8)41(6)61(82)89-51-35-55(79)73(9)47-32-42(31-39(4)56(47)66)30-38(3)16-14-18-50(86-10)65(85)36-49(88-63(84)71-65)40(5)58-64(51,7)90-58;1-34(2)54(69-49(89)20-13-12-14-26-73-50(75)23-24-51(73)76)57(79)68-43(18-16-25-67-60(65)82)45(74)31-40-21-22-41(30-42(40)56(78)66-8)58(80)71(9)38(6)59(81)87-48-32-52(77)72(10)44-29-39(28-36(4)53(44)64)27-35(3)17-15-19-47(85-11)63(84)33-46(86-61(83)70-63)37(5)55-62(48,7)88-55;1-34(2)54(67-49(88)20-13-12-14-26-71-50(73)23-24-51(71)74)56(76)66-42(18-16-25-65-59(64)79)44(72)30-40-21-22-41(31-46(40)89(11,82)83)57(77)69(8)38(6)58(78)86-48-32-52(75)70(9)43-29-39(28-36(4)53(43)63)27-35(3)17-15-19-47(84-10)62(81)33-45(85-60(80)68-62)37(5)55-61(48,7)87-55;1-33(2)53(66-48(86)19-12-11-13-25-70-49(73)22-23-50(70)74)55(76)65-41(17-15-24-64-58(63)79)44(72)29-39-20-21-40(30-43(39)71)56(77)68(8)37(6)57(78)84-47-31-51(75)69(9)42-28-38(27-35(4)52(42)62)26-34(3)16-14-18-46(82-10)61(81)32-45(83-59(80)67-61)36(5)54-60(47,7)85-54/h14,16,18,20-23,31-33,37,40-41,45,49-51,57-58,85H,11-13,15,17,19,24-30,34-36H2,1-10H3,(H,69,80)(H,70,91)(H,71,84)(H3,67,68,83);15,17,19,21-24,28-30,34,37-38,43,46-48,54-55,84H,12-14,16,18,20,25-27,31-33H2,1-11H3,(H,66,78)(H,68,79)(H,69,89)(H,70,83)(H3,65,67,82);15,17,19,21-24,28-29,31,34,37-38,42,45,47-48,54-55,81H,12-14,16,18,20,25-27,30,32-33H2,1-11H3,(H,66,76)(H,67,88)(H,68,80)(H3,64,65,79);14,16,18,20-23,27-28,30,33,36-37,41,45-47,53-54,71,81H,11-13,15,17,19,24-26,29,31-32H2,1-10H3,(H,65,76)(H,66,86)(H,67,80)(H3,63,64,79)/b18-14+,38-16+;2*19-15+,35-17+;18-14+,34-16+/t40-,41+,45+,49+,50-,51+,57+,58+,64+,65+;37-,38+,43+,46+,47-,48+,54+,55+,62+,63+;37-,38+,42+,45+,47-,48+,54+,55+,61+,62+;36-,37+,41+,45+,46-,47+,53+,54+,60+,61+/m1111/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate has a molecular weight of 5107.77 g/mol, XLogP of 20.71, 91 rotatable bonds, 26 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-hydroxybenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanethioylamino]-3-methylbutanoyl]amino]-2-oxohexyl]-3-morpholin-4-ylbenzoyl]-methylamino]propanoate is sourced from PubChem (CID 167547011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).