(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-yl 2,4-dichlorobenzoate

• ChemBase ID: 303669
• Molecular Formular: C34H48Cl2O2
• Molecular Mass: 559.64972
• Monoisotopic Mass: 558.30313614
• SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC1C2CCC2=C[C@H](CC[C@]12C)OC(=O)c1ccc(cc1Cl)Cl)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CCC2=C[C@H](CC[C@]12C)OC(=O)c1ccc(cc1Cl)Cl)C)C
• InChI: InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h10,12,19-22,25-26,28-30H,6-9,11,13-18H2,1-5H3/t22-,25+,26?,28-,29?,30?,33+,34-/m1/s1
• InChIKey: LEWGFBXVPMWZOM-GYJRCHGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-yl 2,4-dichlorobenzoate
• IUPAC Traditional name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-yl 2,4-dichlorobenzoate
• Synonyms: 2,4-Dichlorobenzoic acid cholesteryl ester; Cholesteryl 2,4-dichlorobenzoate; 2,4-二氯苯甲酸胆甾醇酯

Database IDs

• CAS Number: 32832-01-2
• EC Number: 251-248-3
• MDL Number: MFCD07776849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.972186
• LogD (pH = 7.4): 10.972186
• Log P: 10.972186
• Molar Refractivity: 159.8941 cm^3
• Polarizability: 63.232113 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in THF
• Apperance: Powder
• Melting Point: 126°C

Safety Information

• TSCA Listed: 是