(1S,2R,9R,10R,11S,15S)-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase ID: 173702
• Molecular Formular: C19H26O2
• Molecular Mass: 286.40854
• Monoisotopic Mass: 286.19328007
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)(C(=O)CC2)C
• Canonical SMILES: O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H26O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-16,18H,3-9H2,1-2H3/t11-,14+,15-,16+,18-,19+/m1/s1
• InChIKey: IHFREKJAIFEZMQ-ARTWWJDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,9R,10R,11S,15S)-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC Traditional name: (1S,2R,9R,10R,11S,15S)-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• Synonyms: (7α,14β)-7-Methyl-estr-4-ene-3,17-dione

Database IDs

• CAS Number: 436144-67-1
• PubChem SID: 164229612
• PubChem CID: 53916207

CALCULATED PROPERTIES

• Acid pKa: 19.448568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9159229
• LogD (pH = 7.4): 3.9159229
• Log P: 3.9159229
• Molar Refractivity: 83.681 cm^3
• Polarizability: 32.712193 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M304735

Byproduct formed during the preparation of Mibolerone.