14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

• ChemBase ID: 102429
• Molecular Formular: C28H44O
• Molecular Mass: 396.64836
• Monoisotopic Mass: 396.33921603
• SMILES: CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: OC1CCC2(C(=CC=C3C2CCC2(C3CCC2C(/C=C/C(C(C)C)C)C)C)C1)C
• InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3
• InChIKey: DNVPQKQSNYMLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
• IUPAC Traditional name: 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
• Synonyms: Ergosterine; 3β-Hydroxy-5,7,22-ergostatriene; 5,7,22-Ergostatrien-3β-ol; Provitamin D2; ERGOSTEROL

Database IDs

• CAS Number: 57-87-4
• EC Number: 200-352-7
• PubChem SID: 162088660
• PubChem CID: 5319551

CALCULATED PROPERTIES

• Acid pKa: 18.270805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.6324067
• LogD (pH = 7.4): 6.632407
• Log P: 6.632407
• Molar Refractivity: 127.1317 cm^3
• Polarizability: 49.356697 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen

DETAILS

MP Biomedicals - 02101649

Crystalline