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

• ChemBase ID: 159020
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: C1[C@]2([C@H](Cc3c1cnn3C(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2=O)OC(=O)COC(=O)C)C)C
• Canonical SMILES: O=C(O[C@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c(C2)n(nc1)C(=O)C)COC(=O)C
• InChI: InChI=1S/C26H34N2O6/c1-14(29)28-21-9-17-5-6-18-19(26(17,4)11-16(21)12-27-28)7-8-25(3)20(18)10-22(24(25)32)34-23(31)13-33-15(2)30/h12,17-20,22H,5-11,13H2,1-4H3/t17-,18+,19-,20-,22-,25-,26-/m0/s1
• InChIKey: XNEVNNCSZWELGO-HCQQLGGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162253155
• PubChem CID: 71312773

CALCULATED PROPERTIES

• Acid pKa: 17.328228
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4941144
• LogD (pH = 7.4): 2.4941146
• Log P: 2.4941146
• Molar Refractivity: 122.5602 cm^3
• Polarizability: 48.155853 Å^3
• Polar Surface Area: 104.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A166650

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