(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-chlorobenzoate

• ChemBase ID: 210883
• Molecular Formular: C34H49ClO2
• Molecular Mass: 525.20466
• Monoisotopic Mass: 524.34210849
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)c1c(Cl)cccc1)CC2)C
• Canonical SMILES: CCCCCCCC[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)c1ccccc1Cl
• InChI: InChI=1S/C34H49ClO2/c1-4-5-6-7-8-9-12-24-16-18-29-27-17-15-25-23-26(37-32(36)28-13-10-11-14-31(28)35)19-21-34(25,3)30(27)20-22-33(24,29)2/h10-11,13-15,24,26-27,29-30H,4-9,12,16-23H2,1-3H3/t24-,26-,27-,29-,30-,33+,34-/m0/s1
• InChIKey: KGRMPAZZOSBBBA-TXUHTRSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-chlorobenzoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-chlorobenzoate

Database IDs

• PubChem SID: 164266793
• PubChem CID: 16403535

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: 61.3769 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