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

• ChemBase ID: 184904
• Molecular Formular: C37H56O3
• Molecular Mass: 548.83874
• Monoisotopic Mass: 548.42294565
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)C(Oc1ccccc1)CC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(Oc1ccccc1)CC
• InChI: InChI=1S/C37H56O3/c1-5-7-8-9-10-12-15-27-19-21-32-31-20-18-28-26-30(22-24-37(28,4)33(31)23-25-36(27,32)3)40-35(38)34(6-2)39-29-16-13-11-14-17-29/h11,13-14,16-18,27,30-34H,5-10,12,15,19-26H2,1-4H3/t27?,30-,31?,32?,33?,34?,36+,37-/m0/s1
• InChIKey: LHYSLMYPHSEIKW-LIJHRLLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-phenoxybutanoate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-phenoxybutanoate

Database IDs

• PubChem SID: 164240814
• PubChem CID: 16396121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.4773035
• LogD (pH = 7.4): 10.4773035
• Log P: 10.4773035
• Molar Refractivity: 164.8528 cm^3
• Polarizability: 65.745544 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds