(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

• ChemBase ID: 170115
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C1[C@]2([C@H](Cc3c1cn[nH]3)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cn[nH]c1C2
• InChI: InChI=1S/C20H30N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h11,13-16,18,23H,3-10H2,1-2H3,(H,21,22)/t13-,14-,15-,16-,18-,19-,20-/m0/s1
• InChIKey: GZCJWTCFQKPYQN-YNZDMMAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-dien-17-ol
• IUPAC Traditional name: (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-dien-17-ol
• Synonyms: (5α,17β)-2’H-Androst-2-eno[3,2-c]pyrazol-17-ol; 17β-Hydroxy-5α-androstano[3,2-c]pyrazole

Database IDs

• CAS Number: 28032-00-0
• PubChem SID: 164226025
• PubChem CID: 11897297

CALCULATED PROPERTIES

• Acid pKa: 15.504109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4164789
• LogD (pH = 7.4): 3.4168365
• Log P: 3.416841
• Molar Refractivity: 92.6148 cm^3
• Polarizability: 35.989353 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 197-199°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H801400

A metabolite of Stanozolol.

REFERENCES

• Stein, W.H., et al.: Biochim. Biophys. Acta, 24, 640 (1957).