(1R,5E,7E,17alpha)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-hydroxy-9,10-secoestra-5,7-dien-4-one
[CAS# 85925-89-9]

Identification

• Name: (1R,5E,7E,17alpha)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-hydroxy-9,10-secoestra-5,7-dien-4-one
• Synonyms: 19-NK-VD2; 19-Nor-10-ketovitamin D2; 19-Nor-9,10-secoergosta-5,7,22-trien-4-one, 1-hydroxy-, (1α,5E,7E,22E)-
• Molecular Formula: C₂₇H₄₂O₂
• Molecular Weight: 398.62
• CAS Registry Number: 85925-89-9
• SMILES: O=C3\C(=C\C=C1/CCC[C@]2([C@H]1CC[C@H]2[C@@H](/C=C/[C@H](C)C(C)C)C)C)C[C@H](O)CC3
• InChI: 1S/C27H42O2/c1-18(2)19(3)8-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-15-26(22)29/h8-11,18-20,23-25,28H,6-7,12-17H2,1-5H3/b9-8+,21-10+,22-11+/t19-,20+,23+,24-,25-,27+/m0/s1
• InChIKey: XIXFRGWDXLWIBS-DPZQCZFGSA-N

Properties

• Density: 1.066g/cm³ (Cal.)
• Boiling point: 528.241°C at 760 mmHg (Cal.)
• Flash point: 222.999°C (Cal.)