(1S,2R,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 138762
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
• InChIKey: BFZHCUBIASXHPK-ATWVFEABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: 11β-hydroxyprogesterone
• Synonyms: 11β-Hydroxy-4-pregnene-3,20-dione; 11β-Hydroxypregn-4-ene-3,20-dione; 4-Pregnen-11β-ol-3,20-dione; 11β-Hydroxyprogesterone; 11β-羟基-4-孕烯-3,20-二酮; 11β-羟基孕-4-烯-3,20-二酮; 4-孕烯-11β-醇-3,20-二酮; 11β-羟孕酮

Database IDs

• CAS Number: 600-57-7
• MDL Number: MFCD00064137
• PubChem SID: 162233013
• PubChem CID: 101788

CALCULATED PROPERTIES

• Acid pKa: 18.875326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.83984
• LogD (pH = 7.4): 2.8398397
• Log P: 2.8398397
• Molar Refractivity: 94.2978 cm^3
• Polarizability: 37.013763 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H30O3