(3S,5Z,7E,9xi,13alpha,14beta)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one
[CAS# 86120-56-1]

Identification

• Name: (3S,5Z,7E,9xi,13alpha,14beta)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one
• Synonyms: 20-Oxopregnacalciferol; 3β-Hydroxy-9,10-secopregna-5,7,10(19)-triene-20-one; Ethanone, 1-(octahydro-4-((5-hydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyl-1H-inden-1-yl)-, (1S-(1α,3aβ,4E(1Z,5R*),7aα))-
• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.46
• CAS Registry Number: 86120-56-1
• SMILES: O=C([C@H]2CC[C@@H]3/C(=C/C=C1\C(=C)CC[C@H](O)C1)CCC[C@@]23C)C
• InChI: 1S/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7+,17-8-/t18-,19+,20+,21-/m0/s1
• InChIKey: PXXHJWCVGKGOFV-LQSHBAOPSA-N

Properties

• Density: 1.064g/cm³ (Cal.)
• Boiling point: 462.832°C at 760 mmHg (Cal.)
• Flash point: 196.951°C (Cal.)