(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1Z)-6-methylidenecyclohex-2-en-1-ylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-methylheptan-2-ol

• ChemBase ID: 165717
• Molecular Formular: C27H42O
• Molecular Mass: 382.62178
• Monoisotopic Mass: 382.32356596
• SMILES: C1=CCCC(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)[C@@H](CCCC(C)(C)O)C)C
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C=CCCC1=C)CCCC(O)(C)C
• InChI: InChI=1S/C27H42O/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28/h7,12,14-15,21,24-25,28H,1,6,8-11,13,16-19H2,2-5H3/b22-14-,23-15+/t21-,24-,25+,27-/m1/s1
• InChIKey: ZLBQPHBBQMXNSX-JRQXVFDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1Z)-6-methylidenecyclohex-2-en-1-ylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• IUPAC Traditional name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1Z)-6-methylidenecyclohex-2-en-1-ylidene]ethylidene}-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• Synonyms: 3-Dehydroxy-3-ene-25-ol Vitamin D3; (5Z,7E)-9,10-Secocholesta-3,5,7,10(19)-tetraen-25-ol, 3-Dehydroxy 25-Hydroxy-Vitamin D3-3-ene

Database IDs

• CAS Number: 106361-90-4
• PubChem SID: 162259850
• PubChem CID: 71315355

CALCULATED PROPERTIES

• Acid pKa: 18.53077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.679143
• LogD (pH = 7.4): 6.679143
• Log P: 6.679143
• Molar Refractivity: 124.5077 cm^3
• Polarizability: 48.018883 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D230610

Vitamin D3 derivative.