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

• ChemBase ID: 131549
• Molecular Formular: C24H32O9
• Molecular Mass: 464.50548
• Monoisotopic Mass: 464.2046326
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CC(C2OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O
• Canonical SMILES: OC1CC2C(C1OC1OC(C(=O)O)C(C(C1O)O)O)(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)
• InChIKey: CZGFLAQOJPXVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7219-89-8
• MDL Number: MFCD00056555
• PubChem SID: 162225827; 24894623
• PubChem CID: 4351136

CALCULATED PROPERTIES

• Acid pKa: 3.547042
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.7263757
• LogD (pH = 7.4): -2.1412764
• 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