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

• ChemBase ID: 132054
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: C1[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]2(C(=CC(=O)CC2)C1)C)C)O
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: testosterone
• Synonyms: Testosterone-[1,2,6,7-3H(N)]

Database IDs

• CAS Number: 67308-98-9
• MDL Number: MFCD00235545
• PubChem SID: 162226331
• PubChem CID: 71308510

CALCULATED PROPERTIES

• Acid pKa: 19.08686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3654232
• LogD (pH = 7.4): 3.3654232
• Log P: 3.3654232
• Molar Refractivity: 84.4298 cm^3
• Polarizability: 33.260063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: ethanol solution
• Mass Shift: M+16

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• RID/ADR: UN 2910 7
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 85-105 Ci/mmol

DETAILS

Sigma Aldrich - T0932

包装
serum bottle