(1S,2R,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 164731
• Molecular Formular: C29H48O2
• Molecular Mass: 428.69022
• Monoisotopic Mass: 428.36543078
• SMILES: C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C)OC(=O)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C
• InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: XUGISPSHIFXEHZ-GPJXBBLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: cholesterol 3-acetate
• Synonyms: Cholest-5-en-3β-yl Acetate; Cholesterin Acetate; Cholesterol 3-Acetate; Cholesterol 3β-Acetate; Cholesteryl Acetate; NSC 8799; Cholesterol 3-Acetate; (-)-Cholesteryl Acetate; (3β)-Cholest-5-en-3-ol Acetate; 3-Cholesteryl Acetate; 3β-Acetoxycholest-5-ene; Cholest-5-en-3β-ol Acetate

Database IDs

• CAS Number: 604-35-3
• PubChem SID: 162258866
• PubChem CID: 11430304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.554014
• LogD (pH = 7.4): 7.554014
• Log P: 7.554014
• Molar Refractivity: 129.768 cm^3
• Polarizability: 51.7801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C432505

Cholesterol (C432501) derivative. Cholesterol is a major component of all biological membranes; ~25% of total brain lipid is Cholesterol. Cholesterol is the principal sterol of the higher animals. Cholesterol was found in all body tissues, especial in the

REFERENCES

• Rosin, Z., et al.: Physiol. Chem., 124, 282 (1923)
• Schoenheimer, et al.: J. Biol. Chem., 105, 355 (1923)
• Gemant, et al.: Life Sci., 1, 233 (1923)
• Johnson, K., et al.: 4, 457 (1923)