(2R,5S,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: 301936
• Molecular Formular: C34H50O2
• Molecular Mass: 490.7596
• Monoisotopic Mass: 490.38108084
• SMILES: C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC1C2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)c1ccccc1)C)C
• Canonical SMILES: CC(CCC[C@H](C1CCC2[C@]1(C)CCC1C2CC=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-UPEAKNPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,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: (2R,5S,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: Benzoic acid cholesteryl ester; Cholesteryl benzoate; 苯甲酸胆固醇酯

Database IDs

• CAS Number: 604-32-0
• EC Number: 210-064-3
• MDL Number: MFCD00003635
• Beilstein Number: 3225829
• Merck Index: 142201

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

• Melting Point: 147-151°C
• Optical Rotation: -15 (c=5 in chloroform)

Safety Information

• TSCA Listed: 是