1-[(3S,8S,9S,10R,11R,13S,14S,15R,17S)-3,11,15-Trihydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
[CAS# 78806-45-8]

Identification

• Name: 1-[(3S,8S,9S,10R,11R,13S,14S,15R,17S)-3,11,15-Trihydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
• Synonyms: 3,11,15-Thpo; 3Beta,11Alpha,15Beta-Trihydroxy-5-Pregnen-20-One; Pregn-5-En-20-One, 3,11,15-Trihydroxy-, (3Beta,11Alpha,15Beta)-
• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.48
• CAS Registry Number: 78806-45-8
• SMILES: [C@@H]4(CC[C@]2(C(=CC[C@H]3[C@@H]1[C@@H](C[C@H](C(C)=O)[C@@]1(C)C[C@H]([C@H]23)O)O)C4)C)O
• InChI: 1S/C21H32O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h4,13-19,23-25H,5-10H2,1-3H3/t13-,14-,15+,16+,17+,18+,19+,20-,21+/m0/s1
• InChIKey: KGUIRCJFUORGCN-DWHPWSNTSA-N

Properties

• Density: 1.219g/cm³ (Cal.)
• Boiling point: 523.184°C at 760 mmHg (Cal.)
• Flash point: 284.291°C (Cal.)