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

• ChemBase ID: 168587
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: C1C(=O)C[C@@H]2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C(=O)CC2)CC
• Canonical SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]2CCC1=O)CC[C@H]1[C@@H]3CCC(=O)C1
• InChI: InChI=1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h12,14-17H,2-11H2,1H3/t12-,14+,15-,16-,17+,19-/m1/s1
• InChIKey: GOOJRYDPZNVBQN-FYJYJBMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7R,10R,11S,15R)-15-ethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-dione
• IUPAC Traditional name: (1R,2S,7R,10R,11S,15R)-15-ethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-dione
• Synonyms: 18-Methyl-5β-estran-3,17-dione; (5β)-13-Ethyl-gonane-3,17-dione

Database IDs

• PubChem SID: 162262719
• PubChem CID: 71316595

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.119307
• LogD (pH = 7.4): 4.119307
• Log P: 4.119307
• Molar Refractivity: 82.9067 cm^3
• Polarizability: 32.952457 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.925032
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E918590

Norgestrel intermediate.