(2S,4S,5E,7E,17beta)-17-[(2R,3E)-5,6-Dimethyl-3-hepten-2-yl]-1-methylene-9,10-secoestra-5,7-diene-2,4-diol
[CAS# 87649-67-0]

Identification

• Name: (2S,4S,5E,7E,17beta)-17-[(2R,3E)-5,6-Dimethyl-3-hepten-2-yl]-1-methylene-9,10-secoestra-5,7-diene-2,4-diol
• Synonyms: 1 α-hydroxyergocalciferol; 1α(OH)2D2
• Molecular Formula: C₂₈H₄₄O₂
• Molecular Weight: 412.65
• CAS Registry Number: 87649-67-0
• SMILES: C[C@H](/C=C/C(C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/CC(=C)[C@H](C[C@@H]3O)O)C
• InChI: 1S/C28H44O2/c1-18(2)19(3)9-10-20(4)24-13-14-25-22(8-7-15-28(24,25)6)11-12-23-16-21(5)26(29)17-27(23)30/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19?,20-,24-,25+,26+,27+,28-/m1/s1
• InChIKey: DAQLPCKTVQWADC-MEVDWTRGSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Boiling point: 538.5±50.0°C at 760 mmHg (Cal.)
• Flash point: 223.9±24.7°C (Cal.)