(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-chlorobenzoate

• ChemBase ID: 184933
• Molecular Formular: C34H49ClO2
• Molecular Mass: 525.20466
• Monoisotopic Mass: 524.34210849
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)c1ccc(cc1)Cl)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C34H49ClO2/c1-4-5-6-7-8-9-10-25-14-18-30-29-17-13-26-23-28(37-32(36)24-11-15-27(35)16-12-24)19-21-34(26,3)31(29)20-22-33(25,30)2/h11-13,15-16,25,28-31H,4-10,14,17-23H2,1-3H3/t25?,28-,29?,30?,31?,33+,34-/m0/s1
• InChIKey: XBKPWPUIOKMUSY-PUTNHYPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-chlorobenzoate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-chlorobenzoate

Database IDs

• PubChem SID: 164240843
• PubChem CID: 16396130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.527332
• LogD (pH = 7.4): 10.527332
• Log P: 10.527332
• Molar Refractivity: 155.3481 cm^3
• Polarizability: 61.36149 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds