(1S,2S,7S,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 160631
• Molecular Formular: C19H30O2
• Molecular Mass: 290.4403
• Monoisotopic Mass: 290.2245802
• SMILES: C1C(=O)C[C@H]2[C@](C1)([C@@H]1C(CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CCC1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14?,15-,16-,17-,18-,19-/m0/s1
• InChIKey: NVKAWKQGWWIWPM-VFNXECEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (1S,2S,7S,11S,14S,15S)-14-hydroxy-2,15-dimethyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: 5α-Androstan-17β-ol-3-one-16,16,17-d3; Dihydrotestosterone-d3; Stanolone-d3; Androstanolone-d3

Database IDs

• CAS Number: 79037-34-6
• PubChem SID: 162254766
• PubChem CID: 71313405

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4112575
• LogD (pH = 7.4): 3.4112577
• Log P: 3.4112577
• Molar Refractivity: 83.6031 cm^3
• Polarizability: 33.49998 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Alcohol; Ether; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 178-1790C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A637542

Labelled anabolic steroid.Controlled substance.

REFERENCES

• Schneider, M., et al.: J. Biotechnol., 46, 161 (1996)
• Bao, S., et al.: Biol. Reprod., 62, 616 (1996)
• Imamura, T., et al.: J. Biol. Chem., 280, 20171 (1996)