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

• ChemBase ID: 172840
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1=C(CC2=C(C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
• Canonical SMILES: COC1=CCC2=C(C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C20H30O2/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/h4,12,16-19,21H,5-11H2,1-3H3/t12-,16-,17+,18+,19-,20+/m1/s1
• InChIKey: YHUKDDAMJMEQCF-HMSSEDMDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15506-02-2
• PubChem SID: 164228750
• PubChem CID: 71750041

CALCULATED PROPERTIES

• Acid pKa: 19.377686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0523612
• LogD (pH = 7.4): 3.0523615
• Log P: 3.0523615
• Molar Refractivity: 91.5327 cm^3
• Polarizability: 35.487167 Å^3
• Polar Surface Area: 29.46 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 - M264275

Used in the synthesis of Tibolone (T437500) and other 7α-alkyl steroids.