5-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 105491
• Molecular Formular: C22H28O4
• Molecular Mass: 356.45532
• Monoisotopic Mass: 356.19875938
• SMILES: CC(=O)OC1CCC2C3CCc4cc(OC(=O)C)ccc4C3CCC12C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=O)C)C
• InChI: InChI=1S/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3
• InChIKey: VQHQLBARMFAKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate; 5-(acetyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: 5-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate; 5-(acetyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• Synonyms: β-ESTRADIOL DIACETATE; β-Estradiol 3,17-diacetate; β-雌二醇 3,17-二乙酸酯

Database IDs

• CAS Number: 3434-88-6
• EC Number: 222-335-3
• MDL Number: MFCD00056536
• Beilstein Number: 2629805
• PubChem SID: 24870284; 162092132
• PubChem CID: 3264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.097453
• LogD (pH = 7.4): 4.097453
• Log P: 4.097453
• Molar Refractivity: 98.2077 cm^3
• Polarizability: 38.959766 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40-48
• Safety Statements: 22-24/25

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C22H28O4

DETAILS

MP Biomedicals - 02190412

Crystalline

Sigma Aldrich - 46553

Legal Information
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