(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol
[CAS# 66772-14-3]

Identification

• Name: (1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol
• Synonyms: (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; (1α,3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
• Molecular Formula: C₂₇H₄₄O₃
• Molecular Weight: 416.64
• CAS Registry Number: 66772-14-3
• SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
• InChI: 1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
• InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 565.0±50.0°C at 760 mmHg (Cal.)
• Flash point: 238.4±24.7°C (Cal.)
• solubility: Soluble in DMSO and in ethanol

References

• (1): K. Suwinska and A. Kutner. Crystal and molecular structure of 1,25-dihydroxycholecalciferol, Acta Cryst. (1996). B52, 550-554