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

• ChemBase ID: 208862
• Molecular Formular: C34H58O2
• Molecular Mass: 498.82312
• Monoisotopic Mass: 498.4436811
• 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)CCCCCC)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)CCCCCC
• InChI: InChI=1S/C34H58O2/c1-5-7-9-11-12-13-15-26-18-20-30-29-19-17-27-25-28(36-32(35)16-14-10-8-6-2)21-23-34(27,4)31(29)22-24-33(26,30)3/h17,26,28-31H,5-16,18-25H2,1-4H3/t26-,28-,29-,30-,31-,33+,34-/m0/s1
• InChIKey: DKOKIPCDIIUAMV-IQKAZFNHSA-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 heptanoate
• 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 heptanoate

Database IDs

• PubChem SID: 164264772
• PubChem CID: 16402471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.347924
• LogD (pH = 7.4): 10.347924
• Log P: 10.347924
• Molar Refractivity: 152.9037 cm^3
• Polarizability: 61.008537 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds