2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl methyl carbonate

• ChemBase ID: 153326
• Molecular Formular: C29H48O3
• Molecular Mass: 444.68962
• Monoisotopic Mass: 444.3603454
• SMILES: CC(C)CCCC(C)C1CCC2C1(CCC1C2CC=C2C1(CCC(C2)OC(=O)OC)C)C
• Canonical SMILES: COC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3
• InChIKey: WHMGDIMLSAAHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl methyl carbonate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl methyl carbonate
• Synonyms: 3β-Hydroxy-5-cholestene 3-methyl carbonate; 5-Cholesten-3β-ol 3-methyl carbonate; Cholesteryl methyl carbonate

Database IDs

• CAS Number: 15507-52-5
• MDL Number: MFCD00021136
• PubChem SID: 162247465
• PubChem CID: 85861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.1733055
• LogD (pH = 7.4): 8.1733055
• Log P: 8.1733055
• Molar Refractivity: 131.3916 cm^3
• Polarizability: 52.451797 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• 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: -20°C

Product Information

• Empirical Formula (Hill Notation): C29H48O3