(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 176900
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)([C@@H](O)C)O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@@H](O)C)C)C
• InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1
• InChIKey: MASCESDECGBIBB-HNXXTFFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 17α, 20α-Dihydroxy-4-pregnen-3-one; 17α-Hydroxy-20α-dihydroprogesterone; 20α-Dihydroxyprogesterone; 4-Pregnen-17α, 20α-diol-3-one

Database IDs

• CAS Number: 652-69-7
• PubChem SID: 164232810
• PubChem CID: 440368

CALCULATED PROPERTIES

• Acid pKa: 13.417379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.015665
• LogD (pH = 7.4): 3.0156646
• Log P: 3.015665
• Molar Refractivity: 95.0305 cm^3
• Polarizability: 37.560345 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 204-206°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in Fridge