(1S,9R,10R,11S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-one

• ChemBase ID: 172842
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1=C(CC2=C(C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)(C(=O)CC2)C)OC
• Canonical SMILES: COC1=CCC2=C(C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C20H28O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-17,19H,5-11H2,1-3H3/t12-,16-,17+,19-,20+/m1/s1
• InChIKey: IPJVMXOAIRAKHC-MPSBBLFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,10R,11S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),4-dien-14-one
• IUPAC Traditional name: (1S,9R,10R,11S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),4-dien-14-one
• Synonyms: 3-Methoxy-7α-methyl-estra-2,5(10)-dien-17-one

Database IDs

• CAS Number: 5210-25-3
• PubChem SID: 164228752
• PubChem CID: 68131765

CALCULATED PROPERTIES

• Acid pKa: 19.954332
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.615889
• LogD (pH = 7.4): 3.615889
• Log P: 3.615889
• Molar Refractivity: 90.7104 cm^3
• Polarizability: 34.93832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - M264285

Used in the preparation of 7α-alkyl steroids.