(2R,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 181916
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: [C@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)C(=O)C1)CC[C@@H]2C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2C(=O)C[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17?,19?,20-,21+/m0/s1
• InChIKey: WKAVAGKRWFGIEA-YIDLAEBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (2R,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione

Database IDs

• PubChem SID: 164237826
• PubChem CID: 16395318

CALCULATED PROPERTIES

• Acid pKa: 18.783344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.225354
• LogD (pH = 7.4): 3.225354
• Log P: 3.225354
• Molar Refractivity: 93.3726 cm^3
• Polarizability: 36.46743 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds