(1S,2R,5S,10R,11S,13E,15S)-2,15-dimethyl-14-oxo-13-(phenylmethylidene)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 208824
• Molecular Formular: C28H34O3
• Molecular Mass: 418.56776
• Monoisotopic Mass: 418.25079495
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)C/C(=C\c2ccccc2)/C1=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C/C(=C\c3ccccc3)/C2=O)C)C1)C
• InChI: InChI=1S/C28H34O3/c1-18(29)31-22-11-13-27(2)21(17-22)9-10-23-24(27)12-14-28(3)25(23)16-20(26(28)30)15-19-7-5-4-6-8-19/h4-9,15,22-25H,10-14,16-17H2,1-3H3/b20-15+/t22-,23+,24-,25-,27-,28-/m0/s1
• InChIKey: PYLBSMLISGOFKG-OVBHEWPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,13E,15S)-2,15-dimethyl-14-oxo-13-(phenylmethylidene)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,13E,15S)-2,15-dimethyl-14-oxo-13-(phenylmethylidene)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164264734
• PubChem CID: 6520037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.857277
• LogD (pH = 7.4): 5.857277
• Log P: 5.857277
• Molar Refractivity: 123.9568 cm^3
• Polarizability: 48.3685 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds