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

• ChemBase ID: 209042
• Molecular Formular: C35H60O3
• Molecular Mass: 528.8491
• Monoisotopic Mass: 528.45424578
• 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)OCCCCCCC)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)OCCCCCCC
• InChI: InChI=1S/C35H60O3/c1-5-7-9-11-12-14-16-27-18-20-31-30-19-17-28-26-29(38-33(36)37-25-15-13-10-8-6-2)21-23-35(28,4)32(30)22-24-34(27,31)3/h17,27,29-32H,5-16,18-26H2,1-4H3/t27-,29-,30-,31-,32-,34+,35-/m0/s1
• InChIKey: MYXARPZDZKVPTQ-BSQZNYRKSA-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 heptyl carbonate
• 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 heptyl carbonate

Database IDs

• PubChem SID: 164264952
• PubChem CID: 16402568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.146009
• LogD (pH = 7.4): 11.146009
• Log P: 11.146009
• Molar Refractivity: 159.173 cm^3
• Polarizability: 63.51994 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds