(2R,14R,15S)-14-acetyl-2,15-dimethyl-8,13-dimethylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 184278
• Molecular Formular: C25H32O4
• Molecular Mass: 396.51918
• Monoisotopic Mass: 396.2300595
• SMILES: [C@]12([C@@](C(=C)CC1C1C([C@@]3(C(=CC(=O)CC3)C(=C)C1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(=C)CC1C2CC[C@]2(C1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h13,19-20,22H,1-2,7-12H2,3-6H3/t19?,20?,22?,23-,24+,25+/m1/s1
• InChIKey: WJFDQNDYQVFWKP-PQQMIVRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-acetyl-2,15-dimethyl-8,13-dimethylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,14R,15S)-14-acetyl-2,15-dimethyl-8,13-dimethylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164240188
• PubChem CID: 16395932

CALCULATED PROPERTIES

• Acid pKa: 17.53713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8769586
• LogD (pH = 7.4): 3.8769586
• Log P: 3.8769586
• Molar Refractivity: 111.755 cm^3
• Polarizability: 44.043472 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