22-(3-(Dimethylhydroxymethyl)Phenyl)-23,24,25,26,27-Pentanor-1-Hydroxyvitamin D3
[CAS# 133910-11-9]

Identification

• Name: 22-(3-(Dimethylhydroxymethyl)Phenyl)-23,24,25,26,27-Pentanor-1-Hydroxyvitamin D3
• Synonyms: (1R,3S,5E)-5-[(2E)-2-[(1R,3As,7Ar)-1-[2-[3-(1-Hydroxy-1-Methyl-Ethyl)Phenyl]-1-Methyl-Ethyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexane-1,3-Diol; (1R,3S,5E)-5-[(2E)-2-[(1R,3As,7Ar)-1-[2-[3-(1-Hydroxy-1-Methylethyl)Phenyl]-1-Methylethyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylenecyclohexane-1,3-Diol; (1R,3S,5E)-5-[(2E)-2-[(1R,3As,7Ar)-1-[1-[3-(2-Hydroxypropan-2-Yl)Phenyl]Propan-2-Yl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylidene-Cyclohexane-1,3-Diol
• Molecular Formula: C₃₁H₄₄O₃
• Molecular Weight: 464.69
• CAS Registry Number: 133910-11-9
• SMILES: [C@]13([C@H](\C(CCC1)=C\C=C/2C([C@@H](O)C[C@H](O)C2)=C)CC[C@@H]3C(CC4=CC=CC(=C4)C(O)(C)C)C)C
• InChI: 1S/C31H44O3/c1-20(16-22-8-6-10-25(17-22)30(3,4)34)27-13-14-28-23(9-7-15-31(27,28)5)11-12-24-18-26(32)19-29(33)21(24)2/h6,8,10-12,17,20,26-29,32-34H,2,7,9,13-16,18-19H2,1,3-5H3/b23-11+,24-12+/t20?,26-,27-,28+,29+,31-/m1/s1
• InChIKey: PGFVHPGYHAXPEU-SSOUKXNLSA-N

Properties

• Density: 1.112g/cm³ (Cal.)
• Boiling point: 620.073°C at 760 mmHg (Cal.)
• Flash point: 258.248°C (Cal.)