3,4,5-trihydroxy-6-({14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl}oxy)oxane-2-carboxylic acid sodium

• ChemBase ID: 132537
• Molecular Formular: C24H32NaO8
• Molecular Mass: 471.49585
• Monoisotopic Mass: 471.19948727
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CCC2O)OC1C(C(C(C(O1)C(=O)O)O)O)O.[Na]
• Canonical SMILES: OC1C(O)C(Oc2ccc3c(c2)CCC2C3CCC3(C2CCC3O)C)OC(C1O)C(=O)O.[Na]
• InChI: InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)
• InChIKey: QAAKKUWGHXAGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-({14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl}oxy)oxane-2-carboxylic acid sodium
• IUPAC Traditional name: 3,4,5-trihydroxy-6-({14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl}oxy)oxane-2-carboxylic acid sodium
• Synonyms: 1,3,5(10)-Estratriene-3,17β-diol 3-glucuronide; 3,17β-Dihydroxy-1,3,5(10)-estratriene 3-glucuronide; β-Estradiol 3-(β-D-glucuronide) sodium salt

Database IDs

• CAS Number: 14982-12-8
• MDL Number: MFCD00056552
• PubChem SID: 24894454; 162226814
• PubChem CID: 16219308

CALCULATED PROPERTIES

• Acid pKa: 3.3003535
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.384839
• LogD (pH = 7.4): -1.6283308
• Log P: 1.7977078
• Molar Refractivity: 111.9165 cm^3
• Polarizability: 44.877213 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C