Azanium 5-[(Z)-1-(3-Carboxy-5-Chloro-4-Hydroxyphenyl)-4-[(3S,10S,13R,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]But-1-Enyl]-3-Chloro-2-Hydroxybenzoate
[CAS# 154212-56-3]

Identification

• Name: Azanium 5-[(Z)-1-(3-Carboxy-5-Chloro-4-Hydroxyphenyl)-4-[(3S,10S,13R,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]But-1-Enyl]-3-Chloro-2-Hydroxybenzoate
• Synonyms: Ammonium 5-[(Z)-1-(3-Carboxy-5-Chloro-4-Hydroxy-Phenyl)-4-[(3S,10S,13R,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]But-1-Enyl]-3-Chloro-2-Hydroxy-Benzoate; Ammonium 5-[(Z)-1-(3-Carboxy-5-Chloro-4-Hydroxyphenyl)-4-[(3S,10S,13R,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]But-1-Enyl]-3-Chloro-2-Hydroxybenzoate; Azanium 5-[(Z)-1-(3-Carboxy-5-Chloro-4-Hydroxy-Phenyl)-4-[(3S,10S,13R,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]But-1-Enyl]-3-Chloro-2-Hydroxy-Benzoate
• Molecular Formula: C₄₅H₆₃Cl₂NO₆
• Molecular Weight: 784.90
• CAS Registry Number: 154212-56-3
• SMILES: [C@]56(C(C1C([C@@]2(C(CC1)C[C@H](CC2)CC\C=C(/C3=CC(=C(O)C(=C3)Cl)C(O)=O)C4=CC(=C(O)C(=C4)Cl)C([O-])=O)C)CC5)CC[C@@H]6C(CCCC(C)C)C)C.[NH4+]
• InChI: 1S/C45H60Cl2O6.H3N/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29;/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53);1H3/t26?,27-,30?,32?,35+,36?,37?,44-,45+;/m0./s1
• InChIKey: FDKLYUPKBGZXPL-MWTJPPOVSA-N

Properties

• Boiling point: 797.4°C at 760 mmHg (Cal.)
• Flash point: 436.1°C (Cal.)