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

• ChemBase ID: 134288
• Molecular Formular: C24H32NaO8
• Molecular Mass: 471.49585
• Monoisotopic Mass: 471.19948727
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CCC2OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]
• Canonical SMILES: OC(=O)C1OC(OC2CCC3C2(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]
• InChI: InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)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: YVEYPUJVNXGVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15087-02-2
• MDL Number: MFCD00056557
• PubChem SID: 24894388; 162228565
• PubChem CID: 16219299

CALCULATED PROPERTIES

• Acid pKa: 3.6274602
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.42607334
• LogD (pH = 7.4): -1.0388355
• Log P: 2.2949402
• Molar Refractivity: 112.1854 cm^3
• Polarizability: 44.87979 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: 20/21/22-40
• 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