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

Systemtic Name: azane; 5-[3-[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3,3-bis(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)prop-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)prop-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[3-[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3,3-bis(3-carboxy-5-chloro-4-hydroxy-phenyl)allyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-carboxy-5-chloro-4-hydroxy-phenyl)prop-1-enyl]-3-chloro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[3-[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3,3-bis(3-carboxy-5-chloro-4-hydroxyphenyl)prop-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-carboxy-5-chloro-4-hydroxyphenyl)prop-1-enyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[3-[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3,3-bis(3-carboxy-5-chloro-4-hydroxyphenyl)prop-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-carboxy-5-chloro-4-hydroxyphenyl)prop-1-enyl]-3-chloro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[3-[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3,3-bis(3-carboxy-5-chloro-4-hydroxy-phenyl)allyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-carboxy-5-chloro-4-hydroxy-phenyl)prop-1-enyl]-3-chloro-2-hydroxy-benzoic acid Formula: C53H55Cl4NO12 MolecularWeight: 1039.8153

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3CCC4CC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)CC=C(C7=CC(=C(C(=C7)Cl)O)C(=O)O)C8=CC(=C(C(=C8)Cl)O)C(=O)O.N

Isomeric SMILES

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)CC=C(C7=CC(=C(C(=C7)Cl)O)C(=O)O)C8=CC(=C(C(=C8)Cl)O)C(=O)O.N

InChI

InChI=1S/C53H52Cl4O12.H3N/c1-52-14-12-39-33(38(52)10-6-29(52)4-8-32(27-18-36(50(66)67)46(60)42(56)22-27)28-19-37(51(68)69)47(61)43(57)23-28)9-5-30-15-24(11-13-53(30,39)2)3-7-31(25-16-34(48(62)63)44(58)40(54)20-25)26-17-35(49(64)65)45(59)41(55)21-26;/h7-8,16-24,29-30,33,38-39,58-61H,3-6,9-15H2,1-2H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69);1H3/t24-,29-,30-,33-,38-,39-,52+,53-;/m0./s1