(2R,5S,15R)-5-chloro-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene

• ChemBase ID: 181728
• Molecular Formular: C27H45Cl
• Molecular Mass: 405.0992
• Monoisotopic Mass: 404.32097912
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@H](CC2)Cl)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)Cl
• InChI: InChI=1S/C27H45Cl/c1-4-5-6-7-8-9-10-20-12-14-24-23-13-11-21-19-22(28)15-17-27(21,3)25(23)16-18-26(20,24)2/h11,20,22-25H,4-10,12-19H2,1-3H3/t20?,22-,23?,24?,25?,26+,27-/m0/s1
• InChIKey: VPYNRYXSMJMETL-MEMPXMHSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237638
• PubChem CID: 16395266

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.78258
• LogD (pH = 7.4): 8.78258
• Log P: 8.78258
• Molar Refractivity: 123.7723 cm^3
• Polarizability: 49.1573 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds