(2R,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase ID: 180825
• Molecular Formular: C28H34O3
• Molecular Mass: 418.56776
• Monoisotopic Mass: 418.25079495
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)C(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC=C2C(=O)c2ccccc2)C)C1)C
• InChI: InChI=1S/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21?,22?,23?,24?,27-,28-/m0/s1
• InChIKey: GUHOJWMKULSAET-UJOLWACXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC Traditional name: (2R,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate

Database IDs

• PubChem SID: 164236735
• PubChem CID: 16395059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.297485
• LogD (pH = 7.4): 5.297485
• Log P: 5.297485
• Molar Refractivity: 124.0501 cm^3
• Polarizability: 48.274025 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds