(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-chloroacetate

• ChemBase ID: 209758
• Molecular Formular: C29H47ClO2
• Molecular Mass: 463.13528
• Monoisotopic Mass: 462.32645842
• 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)CCl)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)CCl
• InChI: InChI=1S/C29H47ClO2/c1-4-5-6-7-8-9-10-21-12-14-25-24-13-11-22-19-23(32-27(31)20-30)15-17-29(22,3)26(24)16-18-28(21,25)2/h11,21,23-26H,4-10,12-20H2,1-3H3/t21-,23-,24-,25-,26-,28+,29-/m0/s1
• InChIKey: QEAJZMPKEHYDQO-ZRUQPPMESA-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-chloroacetate
• 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-chloroacetate

Database IDs

• PubChem SID: 164265668
• PubChem CID: 16402941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.406457
• LogD (pH = 7.4): 8.406457
• Log P: 8.406457
• Molar Refractivity: 134.626 cm^3
• Polarizability: 53.570515 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