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

• ChemBase ID: 208546
• Molecular Formular: C31H52O2
• Molecular Mass: 456.74338
• Monoisotopic Mass: 456.3967309
• 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)CCC)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)CCC
• InChI: InChI=1S/C31H52O2/c1-5-7-8-9-10-11-13-23-15-17-27-26-16-14-24-22-25(33-29(32)12-6-2)18-20-31(24,4)28(26)19-21-30(23,27)3/h14,23,25-28H,5-13,15-22H2,1-4H3/t23-,25-,26-,27-,28-,30+,31-/m0/s1
• InChIKey: RYQULPXHTIMWNN-JPBOBPJZSA-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 butanoate
• 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 butanoate

Database IDs

• PubChem SID: 164264456
• PubChem CID: 16402310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.014218
• LogD (pH = 7.4): 9.014218
• Log P: 9.014218
• Molar Refractivity: 139.1007 cm^3
• Polarizability: 55.471222 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds