5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl propanoate

• ChemBase ID: 130909
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: CCC(=O)OC1CCC2C1(CCC1C2CCc2c1ccc(c2)O)C
• Canonical SMILES: CCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C21H28O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3
• InChIKey: PQCRZWCSVWBYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl propanoate
• IUPAC Traditional name: 5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl propanoate
• Synonyms: 1,3,5(10)-Estratriene-3,17β-diol 17-propionate; 3,17β-Dihydroxy-1,3,5(10)-estratriene 17-propionate; β-Estradiol 17-propionate solution; β-Estradiol 17-propionate; β-雌二醇 17-丙酸酯 溶液; 1,3,5(10)-雌三烯-3,17β-二醇 17-丙酸酯; 3,17β-二羟基-1,3,5(10)-雌三烯 17-丙酸酯; β-雌二醇 17-丙酸酯

Database IDs

• CAS Number: 3758-34-7
• EC Number: 203-806-2; 223-164-7
• MDL Number: MFCD00056539
• Beilstein Number: 3215697
• PubChem SID: 162225187
• PubChem CID: 3266

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.887156
• LogD (pH = 7.4): 4.886652
• Log P: 4.8871627
• Molar Refractivity: 93.6831 cm^3
• Polarizability: 36.976276 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -.4 °F; -18 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 11-38-50/53-65-67; 40-48
• Safety Statements: 22-24/25; 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 100 ng/μL in cyclohexane
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C21H28O3

DETAILS

Sigma Aldrich - 32829

Legal Information
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