(1S,2R,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase ID: 131999
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C)C
• InChI: InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1
• InChIKey: SSBCZTXGVMMZOT-NBBHSKLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC Traditional name: 4-androsten-16α-ol-3,17-dione
• Synonyms: 16α-Hydroxyandrostenedione; 4-Androsten-16α-ol-3,17-dione

Database IDs

• CAS Number: 63-02-5
• PubChem SID: 162226276
• PubChem CID: 440574

CALCULATED PROPERTIES

• Acid pKa: 13.382231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0578852
• LogD (pH = 7.4): 3.0578847
• Log P: 3.0578852
• Molar Refractivity: 85.0997 cm^3
• Polarizability: 33.33251 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C