2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

• ChemBase ID: 103165
• Molecular Formular: C27H44O
• Molecular Mass: 384.63766
• Monoisotopic Mass: 384.33921603
• SMILES: CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)O)C)C
• InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3
• InChIKey: UCTLRSWJYQTBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
• IUPAC Traditional name: cholesta-5,7-dien-3-ol, (3β)-
• Synonyms: Provitamin D₃; (-)-7-Dehydrocholesterol; 3β-Hydroxy-5,7-cholestadiene; 5,7-Cholestadien-3β-ol; 7-DEHYDROCHOLESTEROL

Database IDs

• CAS Number: 434-16-2
• EC Number: 207-100-5
• PubChem SID: 162090628
• PubChem CID: 172

CALCULATED PROPERTIES

• Acid pKa: 18.270805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.7073097
• LogD (pH = 7.4): 6.7073097
• Log P: 6.7073097
• Molar Refractivity: 121.4665 cm^3
• Polarizability: 47.743767 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• Storage Condition: 0°C, Desiccate, Store Under Nitrogen, Protect from light
• RTECS: FZ5650000

DETAILS

MP Biomedicals - 02150789

Crystalline