(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-dien-17-one

• ChemBase ID: 159022
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C1[C@]2([C@H](Cc3c1cnn3C(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Canonical SMILES: O=C1CC[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/C22H30N2O2/c1-13(25)24-19-10-15-4-5-16-17-6-7-20(26)21(17,2)9-8-18(16)22(15,3)11-14(19)12-23-24/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18-,21-,22-/m0/s1
• InChIKey: JTUFDCHVFRWLEQ-CSOYKPOESA-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-dien-17-one
• 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-dien-17-one
• Synonyms: 5α-N-Acetyl-2'H-androst-2-eno[3,2-c]pyrazol-17-one

Database IDs

• PubChem SID: 162253157
• PubChem CID: 71312775

CALCULATED PROPERTIES

• Acid pKa: 19.115583
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3001773
• LogD (pH = 7.4): 3.3001778
• Log P: 3.3001778
• Molar Refractivity: 101.0628 cm^3
• Polarizability: 39.183193 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ehtyl Acetate
• Apperance: Colorless Syrup

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A166670

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