(1R,3S,5Z,7E,23S)-9,10-Secocholesta-5,7,10-triene-1,3,23,25-tetrol
[CAS# 86701-33-9]

Identification

• Name: (1R,3S,5Z,7E,23S)-9,10-Secocholesta-5,7,10-triene-1,3,23,25-tetrol
• Synonyms: 1,23,25-Trihydroxycholecalciferol; 1,23,25-Trihydroxyvitamin D3
• Molecular Formula: C₂₇H₄₄O₄
• Molecular Weight: 432.64
• CAS Registry Number: 86701-33-9
• SMILES: O[C@H]1CC(\C(=C)[C@H](O)C1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC(O)(C)C)C
• InChI: 1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21+,22+,23-,24+,25-,27-/m1/s1
• InChIKey: NHRGJVVEKNHIIE-CYILUZBGSA-N

Properties

• Density: 1.11g/cm³ (Cal.)
• Boiling point: 610.735°C at 760 mmHg (Cal.)
• Flash point: 259.986°C (Cal.)