(10S,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one

• ChemBase ID: 130697
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
• Canonical SMILES: O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1
• InChIKey: MEHHPFQKXOUFFV-OWSLCNJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-5-one
• IUPAC Traditional name: trenbolone
• Synonyms: Trenbolone; (17β)-17-Hydroxyestra-4,9,11-trien-3-one; (+)-Trenbolone; 17β-Hydroxyestra-4,9,11-trien-3-one; 17β-Trenbolone; 9,10,11,12-Dehydro-19-nortestosterone; RU 2341; Trenbolone; Trienbolone; β-Trenbolone; Trenbolone; 17β-羟基雌甾-4,9,11-三烯-3-酮; 群勃龙

Database IDs

• CAS Number: 10161-33-8
• MDL Number: MFCD00214395
• PubChem SID: 162224975; 24900179
• PubChem CID: 25015

CALCULATED PROPERTIES

• Acid pKa: 18.903545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2542171
• LogD (pH = 7.4): 2.2542171
• Log P: 2.2542171
• Molar Refractivity: 81.6547 cm^3
• Polarizability: 30.937777 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol
• Apperance: Yellow Solid
• Melting Point: 165-170°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: KG7752000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 60
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-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: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥93%; 97%
• Grade: analytical standard, for drug analysis

DETAILS

Toronto Research Chemicals - T719000

Controlled substance (anabolic steroid).

REFERENCES

• Schanzer, W., et al.: Clin. Chem., 42, 1001 (1996)
• Kicman, A., et al.: Br. J. Pharmacol., 154, 502 (1996)
• Fragkaki, A., et al.: Steroids, 74, 172 (1996)