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

• ChemBase ID: 164727
• Molecular Formular: C34H50O2
• Molecular Mass: 490.7596
• Monoisotopic Mass: 490.38108084
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1[C@@H](CCCC(C)C)C)C)OC(=O)c1ccccc1
• Canonical SMILES: CC(CCC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29?,30+,31+,33+,34-/m1/s1
• InChIKey: UVZUFUGNHDDLRQ-PWSKLYCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,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 benzoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,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 benzoate
• Synonyms: Cholest-5-en-3β-ol Benzoate; Cholest-5-en-3β-yl Benzoate; 3β-(Benzoyloxy)cholest-5-ene; Benzoate Cholesterol; Cholesterol Benzoate; Cholesterol Benzoate

Database IDs

• CAS Number: 604-32-0
• PubChem SID: 162258862
• PubChem CID: 46781016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.608189
• LogD (pH = 7.4): 9.608189
• Log P: 9.608189
• Molar Refractivity: 150.4385 cm^3
• Polarizability: 59.5323 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C432200

Pharmaceutic aid (emulsifying agent).

REFERENCES

• Lewis, G., et al.: Int. J. Pharm., 3, 319 (1979)
• Ruelle, P., et al.: J. Pharm. Sci., 33. 396 (1979)