(3R,5Z,7E,11alpha)-9,10-Secocholesta-5,7,10-triene-3,11-diol
[CAS# 89321-96-0]

Identification

• Name: (3R,5Z,7E,11alpha)-9,10-Secocholesta-5,7,10-triene-3,11-diol
• Synonyms: 11-Hydroxyvitamin D3; 11α-Hydroxyvitamin D3
• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.64
• CAS Registry Number: 89321-96-0
• SMILES: O[C@H]1CC(\C(=C)CC1)=C\C=C2/C[C@H](O)C[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
• InChI: 1S/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-22(16-24(29)17-27(25,26)5)11-10-21-15-23(28)12-9-19(21)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10-,22-11+/t20-,23-,24+,25-,26+,27-/m1/s1
• InChIKey: KDPWFHILYNISTF-DQCVJNKXSA-N

Properties

• Density: 1.015g/cm³ (Cal.)
• Boiling point: 530.183°C at 760 mmHg (Cal.)
• Flash point: 221.919°C (Cal.)