(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,14-dione

• ChemBase ID: 132068
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC1=CC(=O)C=C[C@]31C)O
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
• InChIKey: ZHOLUHXKCIXGSR-KCZNZURUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-dione
• IUPAC Traditional name: (1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-dione
• Synonyms: 11β-Hydroxy-1,4-androstadiene-3,17-dione; 1,4-Androstadien-11β-ol-3,17-dione

Database IDs

• CAS Number: 898-84-0
• PubChem SID: 162226345
• PubChem CID: 9873539

CALCULATED PROPERTIES

• Acid pKa: 14.868895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6180098
• LogD (pH = 7.4): 2.6180096
• Log P: 2.6180098
• Molar Refractivity: 86.2933 cm^3
• Polarizability: 33.090015 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-36/37/38
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H350
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada