2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 132283
• Molecular Formular: C29H48O
• Molecular Mass: 412.69082
• Monoisotopic Mass: 412.37051616
• SMILES: C/C=C(\CCC(C)C1CCC2C1(CCC1C2CC=C2C1(CCC(C2)O)C)C)/C(C)C
• Canonical SMILES: C/C=C(/C(C)C)\CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C
• InChI: InChI=1S/C29H48O/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/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+
• InChIKey: OSELKOCHBMDKEJ-QPSGOUHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: 14-[(5E)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: 3β-Hydroxy-5,24(28)-stigmastadiene; 5,24(28)-Stigmastadien-3β-ol; Fucosterol

Database IDs

• CAS Number: 17605-67-3
• MDL Number: MFCD00037543
• PubChem SID: 24894886; 162226560
• PubChem CID: 5318567

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.438897
• LogD (pH = 7.4): 7.438897
• Log P: 7.438897
• Molar Refractivity: 130.6161 cm^3
• Polarizability: 51.43686 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥93%