[(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-3-Hydroxy-10,13-Dimethyl-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[a]Phenanthren-17-Yl] Acetate
[CAS# 3114-44-1]

Identification

• Name: [(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-3-Hydroxy-10,13-Dimethyl-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[a]Phenanthren-17-Yl] Acetate
• Synonyms: Acetic Acid [(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-3-Hydroxy-10,13-Dimethyl-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; [(3S,8R,9S,10R,13S,14S,17R)-6-Chloro-17-Ethanoyl-3-Hydroxy-10,13-Dimethyl-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ethanoate; Pregna-4,6-Dien-20-One, 17-(Acetyloxy)-6-Chloro-3-Hydroxy-, (3Beta)-
• Molecular Formula: C₂₃H₃₁ClO₄
• Molecular Weight: 406.95
• CAS Registry Number: 3114-44-1
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=C[C@@H](O)CC1)C(=C2)Cl)C)CC[C@@]3([C@](OC(=O)C)(CC4)C(=O)C)C
• InChI: 1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,15-18,27H,5-10H2,1-4H3/t15-,16+,17-,18-,21+,22-,23-/m0/s1
• InChIKey: QQEHDZXXCDSAFE-JBSAMAPISA-N

Properties

• Density: 1.235g/cm³ (Cal.)
• Boiling point: 525.949°C at 760 mmHg (Cal.)
• Flash point: 271.884°C (Cal.)