14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

• ChemBase ID: 104853
• Molecular Formular: C27H46O2
• Molecular Mass: 402.65294
• Monoisotopic Mass: 402.34978071
• SMILES: CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(O)(C)C)C)C)C1)C
• InChI: InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3
• InChIKey: INBGSXNNRGWLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
• IUPAC Traditional name: 14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
• Synonyms: 5-Cholestene-3β,25-diol; 3β,25-Dihydroxy-5-cholestene; 25-HYDROXYCHOLESTEROL

Database IDs

• CAS Number: 2140-46-7
• PubChem SID: 162091840
• PubChem CID: 548178

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.641774
• LogD (pH = 7.4): 5.641774
• Log P: 5.641774
• Molar Refractivity: 122.4526 cm^3
• Polarizability: 48.564686 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02157426

(5-Cholestene-3β,25-diol; 3β,25-Dihydroxy-5-cholestene)