(1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

• ChemBase ID: 4246
• Molecular Formular: C18H26O2
• Molecular Mass: 274.39784
• Monoisotopic Mass: 274.19328007
• SMILES: C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
• Canonical SMILES: O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
• InChIKey: CRDKSBHJIGNEOH-IMRIKWHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione
• IUPAC Traditional name: (1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione
• Synonyms: (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE

Database IDs

• PubChem SID: 160967678; 46506451
• PubChem CID: 5288172

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.96185
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6747382
• LogD (pH = 7.4): 3.6747382
• Log P: 3.6747382
• Molar Refractivity: 78.3057 cm^3
• Polarizability: 31.110195 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.2
• LOG S: -4.49
• Solubility (Water): 8.79e-03 g/l

DETAILS

DrugBank - DB04693

Drug information: experimental