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

• ChemBase ID: 102736
• Molecular Formular: C29H50O
• Molecular Mass: 414.7067
• Monoisotopic Mass: 414.38616622
• SMILES: CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
• Canonical SMILES: CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C
• InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3
• InChIKey: KZJWDPNRJALLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
• IUPAC Traditional name: stigmast-5-EN-3-ol, (3β)-
• Synonyms: α-Dihydrofucosterol, 22,23-Dihydrostigmasterol; 24β-Ethylcholesterol; 5-Stigmasten-3β-ol; β-SITOSTEROL PRACTICAL GRADE

Database IDs

• CAS Number: 83-46-5
• EC Number: 201-480-6
• PubChem SID: 162090340
• PubChem CID: 86821

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.8444767
• LogD (pH = 7.4): 7.8444767
• Log P: 7.8444767
• Molar Refractivity: 129.7661 cm^3
• Polarizability: 51.670784 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: WJ2600000

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 02102886

From Soybeans
Practical Grade
White crystals
Composition: β-Sitosterol: 40-60%, Campesterol: 20-40%, Stigmasterol: ~5%