(1S,2S,10S,13R,14S,18S)-7-acetyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,16-trien-17-yl acetate

• ChemBase ID: 159023
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: C1[C@]2([C@H](Cc3c1cnn3C(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2OC(=O)C)C)C
• Canonical SMILES: CC(=O)OC1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cnn(c1C2)C(=O)C
• InChI: InChI=1S/C24H32N2O3/c1-14(27)26-21-11-17-5-6-18-19-7-8-22(29-15(2)28)23(19,3)10-9-20(18)24(17,4)12-16(21)13-25-26/h8,13,17-20H,5-7,9-12H2,1-4H3/t17-,18-,19-,20-,23-,24-/m0/s1
• InChIKey: MWJCWSQFPJEULF-IGJOJHROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,13R,14S,18S)-7-acetyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,16-trien-17-yl acetate
• IUPAC Traditional name: (1S,2S,10S,13R,14S,18S)-7-acetyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,16-trien-17-yl acetate
• Synonyms: 5α-N-Acetyl-17-acetyloxy-2'H-androst-16-en-2-eno[3,2-c]pyrazol; 5α-N-Acetyl-2'H-androst-16-en-2-eno[3,2-c]pyrazol-17-ol Acetate

Database IDs

• PubChem SID: 162253158
• PubChem CID: 71312776

CALCULATED PROPERTIES

• Acid pKa: 19.182358
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8455186
• LogD (pH = 7.4): 2.845519
• Log P: 2.845519
• Molar Refractivity: 112.53 cm^3
• Polarizability: 43.320805 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A166680

Intermediate in the synthesis of a Stanozolol (S684500) metabolite.