(1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-dione

• ChemBase ID: 176004
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: C1C(=O)CC2=CC(=O)[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@]1(O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1)C
• InChI: InChI=1S/C20H28O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h11,14-15,17,23H,4-10H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1
• InChIKey: JJULQTHKTWYBRL-GECNCUIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-dione
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-14-hydroxy-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-dione
• Synonyms: 7-Oxo-3,5,6-dehydro Epiandrosterone-d3

Database IDs

• PubChem SID: 164231914
• PubChem CID: 71751371

CALCULATED PROPERTIES

• Acid pKa: 14.641926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7227492
• LogD (pH = 7.4): 2.7227495
• Log P: 2.7227495
• Molar Refractivity: 89.7353 cm^3
• Polarizability: 35.17284 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Crystal

DETAILS

Toronto Research Chemicals - O850202

Epiandrosterone derivative.