methyl (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecane-4-carboxylate

• ChemBase ID: 163766
• Molecular Formular: C22H34O4
• Molecular Mass: 362.50296
• Monoisotopic Mass: 362.24570957
• SMILES: C1(C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C22H34O4/c1-20-12-15(19(24)26-4)18(23)11-13(20)5-6-14-16(20)7-9-21(2)17(14)8-10-22(21,3)25/h13-17,25H,5-12H2,1-4H3/t13-,14+,15?,16-,17-,20-,21-,22-/m0/s1
• InChIKey: JDBGHSWJPLOAHP-ZIOLBPIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-4-carboxylate
• IUPAC Traditional name: methyl (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-4-carboxylate
• Synonyms: (5α,17β)-17-Hydroxy-17-methyl-3-oxo-androstane-2-carboxylic Acid Methyl Ester; 2-Carboxy Mestanolone Methyl Ester

Database IDs

• CAS Number: 145553-00-0
• PubChem SID: 162257901
• PubChem CID: 71314547

CALCULATED PROPERTIES

• Acid pKa: 8.141917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.804759
• LogD (pH = 7.4): 3.7340543
• Log P: 3.5724072
• Molar Refractivity: 99.3021 cm^3
• Polarizability: 39.796757 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - C178715

Stanozolol intermediate.