(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 172725
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C)O)C)C
• InChI: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20-/m1/s1
• InChIKey: XWALNWXLMVGSFR-MPRNQXESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: (17β)-17-Hydroxy-17-methylandrosta-1,4-dien-3-one; 1,2-Dehydro-17-methyltestosterone-d3; 1,4-Androstadien-17α-methyl-17β-ol-3-one-d3; Abirol-d3; Anabolin-d3; Danabol-d3; Dianabol-d3; Metandienone-d3; Methandon-d3; Methandrolone-d3; Naposim-d3; Nerobol-d3; Sterolon-d3; Methandrostenolone-d3

Database IDs

• CAS Number: 869287-60-5
• PubChem SID: 164228635
• PubChem CID: 71749993

CALCULATED PROPERTIES

• Acid pKa: 18.863474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6438231
• LogD (pH = 7.4): 3.6438234
• Log P: 3.6438234
• Molar Refractivity: 90.1613 cm^3
• Polarizability: 34.86451 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 160-162°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M226002

Anabolic steroid. Androgen.Controlled substance.

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)