6-({13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium

• ChemBase ID: 131721
• Molecular Formular: C24H32NaO9
• Molecular Mass: 487.49525
• Monoisotopic Mass: 487.19440189
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O.[Na]
• Canonical SMILES: OC1C(O)C(Oc2ccc3c(c2)CCC2C3CCC3(C2CC(C3O)O)C)OC(C1O)C(=O)O.[Na]
• InChI: InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)
• InChIKey: OMEVKFHIFIXRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium
• IUPAC Traditional name: 6-({13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid sodium
• Synonyms: 1,3,5(10)-Estratriene-3,16α,17β-triol 3-glucuronide; 3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 3-glucuronide; Estriol 3-(β-D-glucuronide) sodium salt

Database IDs

• CAS Number: 15087-06-6
• MDL Number: MFCD00056545
• PubChem SID: 162225998; 24894449
• PubChem CID: 16219307

CALCULATED PROPERTIES

• Acid pKa: 3.3003244
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.4597431
• LogD (pH = 7.4): -2.7032347
• Log P: 0.7228042
• Molar Refractivity: 113.278 cm^3
• Polarizability: 45.547123 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C