(2R,10S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 206347
• Molecular Formular: C28H44O
• Molecular Mass: 396.64836
• Monoisotopic Mass: 396.33921603
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC[C@@H]1[C@@H](/C=C/[C@H](C(C)C)C)C)C
• Canonical SMILES: CC([C@@H](/C=C/[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)C
• InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/b8-7+/t19-,20-,23+,24-,25?,26?,27+,28-/m1/s1
• InChIKey: OWYXOXZSAKVGHJ-IZQYVAIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,10S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164262257
• PubChem CID: 16401587

CALCULATED PROPERTIES

• Acid pKa: 19.087824
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6052322
• LogD (pH = 7.4): 7.6052322
• Log P: 7.6052322
• Molar Refractivity: 125.2303 cm^3
• Polarizability: 49.038914 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds