azane; 5-[4-[(3S,5S,8S,9S,10S,13R,14S,17S)-17-[4,4-bis(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)but-3-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)but-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid

Systemtic Name: azane; 5-[4-[(3S,5S,8S,9S,10S,13R,14S,17S)-17-[4,4-bis(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)but-3-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)but-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[4-[(3S,5S,8S,9S,10S,13R,14S,17S)-17-[4,4-bis(3-carboxy-5-chloro-4-hydroxy-phenyl)but-3-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-hydroxy-phenyl)but-1-enyl]-3-chloro-2-hydroxy-benzoic acid CAS Name: ammonia; 5-[4-[(3S,5S,8S,9S,10S,13R,14S,17S)-17-[4,4-bis(3-carboxy-5-chloro-4-hydroxyphenyl)but-3-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)but-1-enyl]-3-chloro-2-hydroxybenzoic acid IUPAC Name: azane; 5-[4-[(3S,5S,8S,9S,10S,13R,14S,17S)-17-[4,4-bis(3-carboxy-5-chloro-4-hydroxyphenyl)but-3-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)but-1-enyl]-3-chloro-2-hydroxybenzoic acid Traditional Name: ammonia; 5-[4-[(3S,5S,8S,9S,10S,13R,14S,17S)-17-[4,4-bis(3-carboxy-5-chloro-4-hydroxy-phenyl)but-3-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-hydroxy-phenyl)but-1-enyl]-3-chloro-2-hydroxy-benzoic acid Formula: C55H59Cl4NO12 MolecularWeight: 1067.86846

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3CCC4CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)CCC=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]4CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)CCC=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/C55H56Cl4O12.H3N/c1-54-16-14-41-35(40(54)12-10-31(54)6-4-8-34(29-20-38(52(68)69)48(62)44(58)24-29)30-21-39(53(70)71)49(63)45(59)25-30)11-9-32-17-26(13-15-55(32,41)2)5-3-7-33(27-18-36(50(64)65)46(60)42(56)22-27)28-19-37(51(66)67)47(61)43(57)23-28;/h7-8,18-26,31-32,35,40-41,60-63H,3-6,9-17H2,1-2H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71);1H3/t26-,31-,32-,35-,40-,41-,54+,55-;/m0./s1