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

• ChemBase ID: 133211
• Molecular Formular: C24H32NaO9
• Molecular Mass: 487.49525
• Monoisotopic Mass: 487.19440189
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CC(C2O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]
• Canonical SMILES: OC(=O)C1OC(OC2CC3C(C2O)(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]
• InChI: InChI=1S/C24H32O9.Na/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31;/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)
• InChIKey: OSYPVDZAIVGZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1852-44-4
• MDL Number: MFCD00070061
• PubChem SID: 24894610; 162227488
• PubChem CID: 16219323

CALCULATED PROPERTIES

• Acid pKa: 3.4572768
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.81267804
• LogD (pH = 7.4): -2.1681907
• Log P: 1.2200366
• Molar Refractivity: 113.5469 cm^3
• Polarizability: 45.549683 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: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• 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

Product Information

• Purity: ≥95% (HPLC)