[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate

C217H295Cl4N25O57S9 — CID 172964681

IUPAC[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILESCNC(=O)CCCOc1cc(O)c2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)N(C)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)S(=O)(=O)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C55H76ClN7O13S2.C54H73ClN6O15S3.C54H73ClN6O15S2.C54H73ClN6O14S2/c1-32-15-13-16-43(72-12)55(70)30-42(74-52(69)58-55)33(2)50-54(6,76-50)44(29-48(67)63(10)40-26-35(25-32)27-41(71-11)49(40)56)75-51(68)34(3)62(9)47(66)21-24-77-78-53(4,5)31-46(65)60-59-38-20-22-61(8)39-28-36(18-19-37(38)39)73-23-14-17-45(64)57-7;1-31-14-12-15-42(72-11)54(68)29-40(74-51(67)57-54)32(2)49-53(6,76-49)43(28-47(65)61(9)38-25-34(24-31)26-39(71-10)48(38)55)75-50(66)33(3)60(8)46(64)19-22-77-78-52(4,5)30-45(63)59-58-37-20-23-79(69,70)41-27-35(17-18-36(37)41)73-21-13-16-44(62)56-7;1-30-14-12-15-41(71-11)54(69)28-40(74-51(68)57-54)31(2)49-53(6,76-49)42(27-46(66)61(9)36-23-33(22-30)24-39(70-10)48(36)55)75-50(67)32(3)60(8)45(65)18-21-77-78-52(4,5)29-44(64)59-58-35-17-20-73-38-26-34(25-37(62)47(35)38)72-19-13-16-43(63)56-7;1-31-14-12-15-42(70-11)54(68)29-41(73-51(67)57-54)32(2)49-53(6,75-49)43(28-47(65)61(9)38-25-34(24-31)26-40(69-10)48(38)55)74-50(66)33(3)60(8)46(64)20-23-76-77-52(4,5)30-45(63)59-58-37-19-22-72-39-27-35(17-18-36(37)39)71-21-13-16-44(62)56-7/h13,15-16,18-19,26-28,33-34,42-44,50,70H,14,17,20-25,29-31H2,1-12H3,(H,57,64)(H,58,69)(H,60,65);12,14-15,17-18,25-27,32-33,40,42-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63);12,14-15,23-26,31-32,40-42,49,62,69H,13,16-22,27-29H2,1-11H3,(H,56,63)(H,57,68)(H,59,64);12,14-15,17-18,25-27,32-33,41-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63)/b16-13+,32-15+,59-38+;15-12+,31-14+,58-37+;15-12+,30-14+,58-35+;15-12+,31-14+,58-37+/t33-,34+,42+,43-,44+,50+,54+,55+;32-,33+,40+,42-,43+,49+,53+,54+;31-,32+,40+,41-,42+,49+,53+,54+;32-,33+,41+,42-,43+,49+,53+,54+/m1111/s1
InChIKeyMQUCGDAAXBEGMI-AVIMDOQISA-N
MW4596.28 g/mol
LogP25.81
Rot. Bonds72

About [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate

[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate (PubChem CID 172964681) has the molecular formula C217H295Cl4N25O57S9 and a molecular weight of 4596.28 g/mol. Its IUPAC name is [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Name[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
PubChem CID172964681
Molecular FormulaC217H295Cl4N25O57S9
Molecular Weight4596.28 g/mol
Exact Mass4590.72
IUPAC Name[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
SMILESCNC(=O)CCCOc1cc(O)c2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)N(C)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)S(=O)(=O)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C55H76ClN7O13S2.C54H73ClN6O15S3.C54H73ClN6O15S2.C54H73ClN6O14S2/c1-32-15-13-16-43(72-12)55(70)30-42(74-52(69)58-55)33(2)50-54(6,76-50)44(29-48(67)63(10)40-26-35(25-32)27-41(71-11)49(40)56)75-51(68)34(3)62(9)47(66)21-24-77-78-53(4,5)31-46(65)60-59-38-20-22-61(8)39-28-36(18-19-37(38)39)73-23-14-17-45(64)57-7;1-31-14-12-15-42(72-11)54(68)29-40(74-51(67)57-54)32(2)49-53(6,76-49)43(28-47(65)61(9)38-25-34(24-31)26-39(71-10)48(38)55)75-50(66)33(3)60(8)46(64)19-22-77-78-52(4,5)30-45(63)59-58-37-20-23-79(69,70)41-27-35(17-18-36(37)41)73-21-13-16-44(62)56-7;1-30-14-12-15-41(71-11)54(69)28-40(74-51(68)57-54)31(2)49-53(6,76-49)42(27-46(66)61(9)36-23-33(22-30)24-39(70-10)48(36)55)75-50(67)32(3)60(8)45(65)18-21-77-78-52(4,5)29-44(64)59-58-35-17-20-73-38-26-34(25-37(62)47(35)38)72-19-13-16-43(63)56-7;1-31-14-12-15-42(70-11)54(68)29-41(73-51(67)57-54)32(2)49-53(6,75-49)43(28-47(65)61(9)38-25-34(24-31)26-40(69-10)48(38)55)74-50(66)33(3)60(8)46(64)20-23-76-77-52(4,5)30-45(63)59-58-37-19-22-72-39-27-35(17-18-36(37)39)71-21-13-16-44(62)56-7/h13,15-16,18-19,26-28,33-34,42-44,50,70H,14,17,20-25,29-31H2,1-12H3,(H,57,64)(H,58,69)(H,60,65);12,14-15,17-18,25-27,32-33,40,42-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63);12,14-15,23-26,31-32,40-42,49,62,69H,13,16-22,27-29H2,1-11H3,(H,56,63)(H,57,68)(H,59,64);12,14-15,17-18,25-27,32-33,41-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63)/b16-13+,32-15+,59-38+;15-12+,31-14+,58-37+;15-12+,30-14+,58-35+;15-12+,31-14+,58-37+/t33-,34+,42+,43-,44+,50+,54+,55+;32-,33+,40+,42-,43+,49+,53+,54+;31-,32+,40+,41-,42+,49+,53+,54+;32-,33+,41+,42-,43+,49+,53+,54+/m1111/s1
InChIKeyMQUCGDAAXBEGMI-AVIMDOQISA-N
XLogP25.81
TPSA1021.11 Ų
H-Bond Donors17
H-Bond Acceptors70
Rotatable Bonds72
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004596.28
LogP ≤ 525.81
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1070

Analyze [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,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]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
CID 156673841
CID 172921245
CID 172921245
CID 172923937
CID 172923937
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[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]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
CID 172936900
CID 172949462
CID 172949462
CID 172964343
CID 172964343
[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
CID 172921246
[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
CID 172921247
[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
CID 172923938
[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate
CID 172964682

Frequently Asked Questions

What is the IUPAC name of [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The IUPAC name of [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate (CID 172964681) is [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate.
What is the SMILES notation for [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The canonical SMILES for [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate is CNC(=O)CCCOc1cc(O)c2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)N(C)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)OCC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.CNC(=O)CCCOc1ccc2c(c1)S(=O)(=O)CC/C2=N\NC(=O)CC(C)(C)SSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.
What is the InChIKey of [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
The InChIKey is MQUCGDAAXBEGMI-AVIMDOQISA-N. The full InChI is InChI=1S/C55H76ClN7O13S2.C54H73ClN6O15S3.C54H73ClN6O15S2.C54H73ClN6O14S2/c1-32-15-13-16-43(72-12)55(70)30-42(74-52(69)58-55)33(2)50-54(6,76-50)44(29-48(67)63(10)40-26-35(25-32)27-41(71-11)49(40)56)75-51(68)34(3)62(9)47(66)21-24-77-78-53(4,5)31-46(65)60-59-38-20-22-61(8)39-28-36(18-19-37(38)39)73-23-14-17-45(64)57-7;1-31-14-12-15-42(72-11)54(68)29-40(74-51(67)57-54)32(2)49-53(6,76-49)43(28-47(65)61(9)38-25-34(24-31)26-39(71-10)48(38)55)75-50(66)33(3)60(8)46(64)19-22-77-78-52(4,5)30-45(63)59-58-37-20-23-79(69,70)41-27-35(17-18-36(37)41)73-21-13-16-44(62)56-7;1-30-14-12-15-41(71-11)54(69)28-40(74-51(68)57-54)31(2)49-53(6,76-49)42(27-46(66)61(9)36-23-33(22-30)24-39(70-10)48(36)55)75-50(67)32(3)60(8)45(65)18-21-77-78-52(4,5)29-44(64)59-58-35-17-20-73-38-26-34(25-37(62)47(35)38)72-19-13-16-43(63)56-7;1-31-14-12-15-42(70-11)54(68)29-41(73-51(67)57-54)32(2)49-53(6,75-49)43(28-47(65)61(9)38-25-34(24-31)26-40(69-10)48(38)55)74-50(66)33(3)60(8)46(64)20-23-76-77-52(4,5)30-45(63)59-58-37-19-22-72-39-27-35(17-18-36(37)39)71-21-13-16-44(62)56-7/h13,15-16,18-19,26-28,33-34,42-44,50,70H,14,17,20-25,29-31H2,1-12H3,(H,57,64)(H,58,69)(H,60,65);12,14-15,17-18,25-27,32-33,40,42-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63);12,14-15,23-26,31-32,40-42,49,62,69H,13,16-22,27-29H2,1-11H3,(H,56,63)(H,57,68)(H,59,64);12,14-15,17-18,25-27,32-33,41-43,49,68H,13,16,19-24,28-30H2,1-11H3,(H,56,62)(H,57,67)(H,59,63)/b16-13+,32-15+,59-38+;15-12+,31-14+,58-37+;15-12+,30-14+,58-35+;15-12+,31-14+,58-37+/t33-,34+,42+,43-,44+,50+,54+,55+;32-,33+,40+,42-,43+,49+,53+,54+;31-,32+,40+,41-,42+,49+,53+,54+;32-,33+,41+,42-,43+,49+,53+,54+/m1111/s1.
What are the key properties of [(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate?
[(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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate has a molecular weight of 4596.28 g/mol, XLogP of 25.81, 72 rotatable bonds, 17 hydrogen bond donors, and 70 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-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-[3-[[4-[(2E)-2-[5-hydroxy-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydrochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[7-[4-(methylamino)-4-oxobutoxy]-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(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-[methyl-[3-[[2-methyl-4-[(2E)-2-[1-methyl-7-[4-(methylamino)-4-oxobutoxy]-2,3-dihydroquinolin-4-ylidene]hydrazinyl]-4-oxobutan-2-yl]disulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 172964681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).