azane; 5-[6-[3,3-bis(3-carboxy-5-chloranyl-4-methoxy-phenyl)prop-2-enoyl-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)hex-1-enyl]-3-chloranyl-2-methoxy-benzoic acid

Systemtic Name: azane; 5-[6-[3,3-bis(3-carboxy-5-chloranyl-4-methoxy-phenyl)prop-2-enoyl-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)hex-1-enyl]-3-chloranyl-2-methoxy-benzoic acid Openeye Name: ammonia; 5-[6-[3,3-bis(3-carboxy-5-chloro-4-methoxy-phenyl)prop-2-enoyl-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-(3-carboxy-5-chloro-4-methoxy-phenyl)hex-1-enyl]-3-chloro-2-methoxy-benzoic acid CAS Name: ammonia; 5-[6-[[3,3-bis(3-carboxy-5-chloro-4-methoxyphenyl)-1-oxoprop-2-enyl]-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-(3-carboxy-5-chloro-4-methoxyphenyl)hex-1-enyl]-3-chloro-2-methoxybenzoic acid IUPAC Name: azane; 5-[6-[3,3-bis(3-carboxy-5-chloro-4-methoxyphenyl)prop-2-enoyl-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-(3-carboxy-5-chloro-4-methoxyphenyl)hex-1-enyl]-3-chloro-2-methoxybenzoic acid Traditional Name: ammonia; 5-[6-[[3,3-bis(3-carboxy-5-chloro-4-methoxy-phenyl)acryloyl]-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-(3-carboxy-5-chloro-4-methoxy-phenyl)hex-1-enyl]-3-chloro-2-methoxy-benzoic acid Formula: C68H84Cl4N2O13 MolecularWeight: 1279.21216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(CCCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C(=O)C=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O)C)C.N

Isomeric SMILES

CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(CCCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C(=O)C=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O)C)C.N

InChI

InChI=1S/C68H81Cl4NO13.H3N/c1-36(2)14-13-15-37(3)51-19-20-52-45-18-17-42-34-43(21-23-67(42,4)53(45)22-24-68(51,52)5)73(58(74)35-46(40-28-49(65(79)80)61(85-8)56(71)32-40)41-29-50(66(81)82)62(86-9)57(72)33-41)25-12-10-11-16-44(38-26-47(63(75)76)59(83-6)54(69)30-38)39-27-48(64(77)78)60(84-7)55(70)31-39;/h16,26-33,35-37,42-43,45,51-53H,10-15,17-25,34H2,1-9H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82);1H3/t37?,42-,43-,45-,51+,52-,53-,67-,68+;/m0./s1