(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-hexylphenyl carbonate

• ChemBase ID: 208017
• Molecular Formular: C40H62O3
• Molecular Mass: 590.91848
• Monoisotopic Mass: 590.46989584
• 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)Oc1ccc(cc1)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)Oc1ccc(cc1)CCCCCC
• InChI: InChI=1S/C40H62O3/c1-5-7-9-11-12-14-16-31-20-24-36-35-23-19-32-29-34(25-27-40(32,4)37(35)26-28-39(31,36)3)43-38(41)42-33-21-17-30(18-22-33)15-13-10-8-6-2/h17-19,21-22,31,34-37H,5-16,20,23-29H2,1-4H3/t31-,34-,35-,36-,37-,39+,40-/m0/s1
• InChIKey: KUYJAUBIDWYCSR-SOWHAKBLSA-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 4-hexylphenyl 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 4-hexylphenyl carbonate

Database IDs

• PubChem SID: 164263927
• PubChem CID: 16402036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.8826275
• LogD (pH = 7.4): 12.8826275
• Log P: 12.8826275
• Molar Refractivity: 179.3202 cm^3
• Polarizability: 71.19359 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