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

• ChemBase ID: 208218
• Molecular Formular: C29H48O2
• Molecular Mass: 428.69022
• Monoisotopic Mass: 428.36543078
• 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)C)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)C
• InChI: InChI=1S/C29H48O2/c1-5-6-7-8-9-10-11-22-13-15-26-25-14-12-23-20-24(31-21(2)30)16-18-29(23,4)27(25)17-19-28(22,26)3/h12,22,24-27H,5-11,13-20H2,1-4H3/t22-,24-,25-,26-,27-,28+,29-/m0/s1
• InChIKey: RSYAEGYTIQGKTB-KBSFFUMNSA-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 acetate
• 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 acetate

Database IDs

• PubChem SID: 164264128
• PubChem CID: 15864075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.8691134
• LogD (pH = 7.4): 7.8691134
• Log P: 7.8691134
• Molar Refractivity: 129.8728 cm^3
• Polarizability: 51.7801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds