(1S,2S,7R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,17-dione

• ChemBase ID: 119267
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC(=O)CC4)CC3)C)C(=O)C1)CC[C@@H]2C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/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/h13,15-17,19H,4-11H2,1-3H3/t13-,15+,16-,17+,19-,20+,21-/m1/s1
• InChIKey: AHRWWYGWQKBKBF-PCHYHQBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• IUPAC Traditional name: (1S,2S,7R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• Synonyms: (5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyldodecahydro-1H-cyclopenta[a]phenanthrene-3,11(2H,4H)-dione

Database IDs

• PubChem SID: 162107957
• PubChem CID: 102133

CALCULATED PROPERTIES

• Acid pKa: 19.295937
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2711883
• LogD (pH = 7.4): 3.2711883
• Log P: 3.2711883
• Molar Refractivity: 92.5459 cm^3
• Polarizability: 36.70966 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true