(2R,5S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 184095
• Molecular Formular: C23H34O3
• Molecular Mass: 358.51426
• Monoisotopic Mass: 358.25079495
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@@H]2C(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20?,21?,22-,23+/m0/s1
• InChIKey: CRRKVZVYZQXICQ-UZKWMQSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,5S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164240005
• PubChem CID: 16395883

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.022484
• LogD (pH = 7.4): 4.022484
• Log P: 4.022484
• Molar Refractivity: 102.9082 cm^3
• Polarizability: 40.77005 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds