(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C223H307Cl4F3N20O69S4 — CID 160916599

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESC/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.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(CCSC2CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C2=O)C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)C2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C58H82ClN5O19S.C57H80ClN5O18S.C56H78ClN5O18S.C52H67ClF3N5O14S/c1-36-9-8-10-38(3)58(74)35-45(81-56(73)61-58)39(4)54-57(6,82-54)42(33-50(69)62(7)43-31-41(29-36)30-37(2)53(43)59)32-44(65)40(5)80-26-25-79-27-28-84-46-34-51(70)63(55(46)72)16-13-47(66)60-15-18-76-20-22-78-24-23-77-21-19-75-17-14-52(71)83-64-48(67)11-12-49(64)68;1-35-10-8-11-37(3)57(73)34-44(79-55(72)60-57)38(4)53-56(6,80-53)41(32-49(68)61(7)42-30-40(28-35)29-36(2)52(42)58)31-43(64)39(5)78-18-9-27-82-45-33-50(69)62(54(45)71)17-14-46(65)59-16-20-75-22-24-77-26-25-76-23-21-74-19-15-51(70)81-63-47(66)12-13-48(63)67;1-34-9-8-10-36(3)56(72)33-43(78-54(71)59-56)37(4)52-55(6,79-52)40(31-48(67)60(7)41-29-39(27-34)28-35(2)51(41)57)30-42(63)38(5)77-25-26-81-44-32-49(68)61(53(44)70)16-13-45(64)58-15-18-74-20-22-76-24-23-75-21-19-73-17-14-50(69)80-62-46(65)11-12-47(62)66;1-27-10-9-11-38(71-8)51(70)25-35(72-49(69)57-51)29(3)45-50(5,74-45)39(24-42(64)59(7)34-22-32(20-27)21-28(2)44(34)53)73-47(67)30(4)58(6)37(52(54,55)56)18-19-76-36-23-43(65)60(46(36)66)26-31-12-14-33(15-13-31)48(68)75-61-40(62)16-17-41(61)63/h8-10,30-31,38-40,42,45-46,54,74H,11-29,32-35H2,1-7H3,(H,60,66)(H,61,73);8,10-11,29-30,37-39,41,44-45,53,73H,9,12-28,31-34H2,1-7H3,(H,59,65)(H,60,72);8-10,28-29,36-38,40,43-44,52,72H,11-27,30-33H2,1-7H3,(H,58,64)(H,59,71);9-11,21-22,29-31,33,35-39,45,70H,12-20,23-26H2,1-8H3,(H,57,69)/b10-8+,36-9+;11-8+,35-10+;10-8+,34-9+;11-9+,27-10+/t38-,39-,40+,42+,45?,46?,54+,57+,58+;37-,38-,39+,41+,44?,45?,53+,56+,57+;36-,37-,38+,40+,43?,44?,52+,55+,56+;29-,30+,31?,33?,35?,36?,37?,38-,39+,45+,50+,51+/m1111/s1
InChIKeySRMFBQLYTKWPDF-BSMXLZPQSA-N
MW4699.05 g/mol
LogP18.55
Rot. Bonds98

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 160916599) has the molecular formula C223H307Cl4F3N20O69S4 and a molecular weight of 4699.05 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID160916599
Molecular FormulaC223H307Cl4F3N20O69S4
Molecular Weight4699.05 g/mol
Exact Mass4693.87
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESC/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.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(CCSC2CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C2=O)C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)C2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C58H82ClN5O19S.C57H80ClN5O18S.C56H78ClN5O18S.C52H67ClF3N5O14S/c1-36-9-8-10-38(3)58(74)35-45(81-56(73)61-58)39(4)54-57(6,82-54)42(33-50(69)62(7)43-31-41(29-36)30-37(2)53(43)59)32-44(65)40(5)80-26-25-79-27-28-84-46-34-51(70)63(55(46)72)16-13-47(66)60-15-18-76-20-22-78-24-23-77-21-19-75-17-14-52(71)83-64-48(67)11-12-49(64)68;1-35-10-8-11-37(3)57(73)34-44(79-55(72)60-57)38(4)53-56(6,80-53)41(32-49(68)61(7)42-30-40(28-35)29-36(2)52(42)58)31-43(64)39(5)78-18-9-27-82-45-33-50(69)62(54(45)71)17-14-46(65)59-16-20-75-22-24-77-26-25-76-23-21-74-19-15-51(70)81-63-47(66)12-13-48(63)67;1-34-9-8-10-36(3)56(72)33-43(78-54(71)59-56)37(4)52-55(6,79-52)40(31-48(67)60(7)41-29-39(27-34)28-35(2)51(41)57)30-42(63)38(5)77-25-26-81-44-32-49(68)61(53(44)70)16-13-45(64)58-15-18-74-20-22-76-24-23-75-21-19-73-17-14-50(69)80-62-46(65)11-12-47(62)66;1-27-10-9-11-38(71-8)51(70)25-35(72-49(69)57-51)29(3)45-50(5,74-45)39(24-42(64)59(7)34-22-32(20-27)21-28(2)44(34)53)73-47(67)30(4)58(6)37(52(54,55)56)18-19-76-36-23-43(65)60(46(36)66)26-31-12-14-33(15-13-31)48(68)75-61-40(62)16-17-41(61)63/h8-10,30-31,38-40,42,45-46,54,74H,11-29,32-35H2,1-7H3,(H,60,66)(H,61,73);8,10-11,29-30,37-39,41,44-45,53,73H,9,12-28,31-34H2,1-7H3,(H,59,65)(H,60,72);8-10,28-29,36-38,40,43-44,52,72H,11-27,30-33H2,1-7H3,(H,58,64)(H,59,71);9-11,21-22,29-31,33,35-39,45,70H,12-20,23-26H2,1-8H3,(H,57,69)/b10-8+,36-9+;11-8+,35-10+;10-8+,34-9+;11-9+,27-10+/t38-,39-,40+,42+,45?,46?,54+,57+,58+;37-,38-,39+,41+,44?,45?,53+,56+,57+;36-,37-,38+,40+,43?,44?,52+,55+,56+;29-,30+,31?,33?,35?,36?,37?,38-,39+,45+,50+,51+/m1111/s1
InChIKeySRMFBQLYTKWPDF-BSMXLZPQSA-N
XLogP18.55
TPSA1094.80 Ų
H-Bond Donors11
H-Bond Acceptors74
Rotatable Bonds98
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004699.05
LogP ≤ 518.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1074

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[2-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate
CID 162089322
(2,5-dioxopyrrolidin-1-yl) 4-[[6-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-methylamino]-3-(methoxymethyl)-6-oxohexan-3-yl]disulfanyl]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[5-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-methylamino]-1-methoxy-2-methyl-5-oxopentan-2-yl]disulfanyl]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[2-[2-[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 162235849
bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-[3-(methyldisulfanyl)propoxy]acetate);bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-(3-sulfanylpropoxy)acetate);[(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-[2-[2-[2-[2-(5-bromo-4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[2-[3-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxopropoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 159125275
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[(2R)-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]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134606783
4-[[3-[3-[(2R)-4-[(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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 134600164
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]propanoate
CID 134599925
[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 158487594
(2,5-dioxopyrrolidin-1-yl) 4-[[(3S)-3-[3-[[(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]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[[(3R)-3-[3-[[(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]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 163650589
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,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]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 131675045
[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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] 2-[methyl-[3-[1-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetate
CID 89115831
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,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]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 165366359
[(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] (2R)-2-[3-[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(pentylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 161150222

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 160916599) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](CC(=O)[C@H](C)OCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.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(CCSC2CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C2=O)C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)C2C[C@@]1(O)NC(=O)O2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is SRMFBQLYTKWPDF-BSMXLZPQSA-N. The full InChI is InChI=1S/C58H82ClN5O19S.C57H80ClN5O18S.C56H78ClN5O18S.C52H67ClF3N5O14S/c1-36-9-8-10-38(3)58(74)35-45(81-56(73)61-58)39(4)54-57(6,82-54)42(33-50(69)62(7)43-31-41(29-36)30-37(2)53(43)59)32-44(65)40(5)80-26-25-79-27-28-84-46-34-51(70)63(55(46)72)16-13-47(66)60-15-18-76-20-22-78-24-23-77-21-19-75-17-14-52(71)83-64-48(67)11-12-49(64)68;1-35-10-8-11-37(3)57(73)34-44(79-55(72)60-57)38(4)53-56(6,80-53)41(32-49(68)61(7)42-30-40(28-35)29-36(2)52(42)58)31-43(64)39(5)78-18-9-27-82-45-33-50(69)62(54(45)71)17-14-46(65)59-16-20-75-22-24-77-26-25-76-23-21-74-19-15-51(70)81-63-47(66)12-13-48(63)67;1-34-9-8-10-36(3)56(72)33-43(78-54(71)59-56)37(4)52-55(6,79-52)40(31-48(67)60(7)41-29-39(27-34)28-35(2)51(41)57)30-42(63)38(5)77-25-26-81-44-32-49(68)61(53(44)70)16-13-45(64)58-15-18-74-20-22-76-24-23-75-21-19-73-17-14-50(69)80-62-46(65)11-12-47(62)66;1-27-10-9-11-38(71-8)51(70)25-35(72-49(69)57-51)29(3)45-50(5,74-45)39(24-42(64)59(7)34-22-32(20-27)21-28(2)44(34)53)73-47(67)30(4)58(6)37(52(54,55)56)18-19-76-36-23-43(65)60(46(36)66)26-31-12-14-33(15-13-31)48(68)75-61-40(62)16-17-41(61)63/h8-10,30-31,38-40,42,45-46,54,74H,11-29,32-35H2,1-7H3,(H,60,66)(H,61,73);8,10-11,29-30,37-39,41,44-45,53,73H,9,12-28,31-34H2,1-7H3,(H,59,65)(H,60,72);8-10,28-29,36-38,40,43-44,52,72H,11-27,30-33H2,1-7H3,(H,58,64)(H,59,71);9-11,21-22,29-31,33,35-39,45,70H,12-20,23-26H2,1-8H3,(H,57,69)/b10-8+,36-9+;11-8+,35-10+;10-8+,34-9+;11-9+,27-10+/t38-,39-,40+,42+,45?,46?,54+,57+,58+;37-,38-,39+,41+,44?,45?,53+,56+,57+;36-,37-,38+,40+,43?,44?,52+,55+,56+;29-,30+,31?,33?,35?,36?,37?,38-,39+,45+,50+,51+/m1111/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 4699.05 g/mol, XLogP of 18.55, 98 rotatable bonds, 11 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethoxy]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[2-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[3-[3-[(2S)-4-[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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]-3-oxobutan-2-yl]oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-4,4,4-trifluorobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 160916599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).