(2R,10R,14R,15S)-14-acetyl-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 206703
• Molecular Formular: C24H32O4
• Molecular Mass: 384.50848
• Monoisotopic Mass: 384.2300595
• SMILES: [C@]12([C@@](C(=C)CC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C24H32O4/c1-14-12-21-19-7-6-17-13-18(27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,15(2)25)28-16(3)26/h13,19-21H,1,6-12H2,2-5H3/t19-,20?,21?,22+,23+,24+/m1/s1
• InChIKey: XSNMCQGNVPSIQM-GXXADODDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,14R,15S)-14-acetyl-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,10R,14R,15S)-14-acetyl-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164262613
• PubChem CID: 16401667

CALCULATED PROPERTIES

• Acid pKa: 17.526691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9375854
• LogD (pH = 7.4): 3.9375854
• Log P: 3.9375854
• Molar Refractivity: 107.4289 cm^3
• Polarizability: 42.444622 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds