(1S,5R,7S,10R,11S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 156348
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: CC(=O)O[C@@H]1CCC2([C@H](C1)CC[C@@H]1[C@@H]2CCC2([C@H]1CCC2=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CCC2([C@H](C1)CC[C@@H]1[C@@H]2CCC2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,20?,21?/m0/s1
• InChIKey: FDCINQSOYQUNKB-DHDMBHIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,7S,10R,11S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,5R,7S,10R,11S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• Synonyms: Androsterone 3-acetate; 3-乙酸雄甾酮

Database IDs

• CAS Number: 1164-95-0
• EC Number: 214-612-2
• MDL Number: MFCD00046227
• Beilstein Number: 2336592
• PubChem SID: 24869693; 162250486
• PubChem CID: 16213020

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.20841
• LogD (pH = 7.4): 4.20841
• Log P: 4.20841
• Molar Refractivity: 92.9604 cm^3
• Polarizability: 37.32811 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C21H32O3

DETAILS

Sigma Aldrich - 46042

Legal Information
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