3,4,5-trihydroxy-6-{[15-methyl-14-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid potassium

• ChemBase ID: 132797
• Molecular Formular: C24H32KO11S
• Molecular Mass: 567.66758
• Monoisotopic Mass: 567.13023952
• SMILES: CC12CCC3c4ccc(cc4CCC3C1CCC2OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O.[K]
• Canonical SMILES: OC(=O)C1OC(Oc2ccc3c(c2)CCC2C3CCC3(C2CCC3OS(=O)(=O)O)C)C(C(C1O)O)O.[K]
• InChI: InChI=1S/C24H32O11S.K/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32;/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)
• InChIKey: VNSWOHHNKXNEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99156-45-3
• MDL Number: MFCD00056533
• PubChem SID: 162227074; 24894455
• PubChem CID: 16219309

CALCULATED PROPERTIES

• Acid pKa: -1.3785703
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -2.7062383
• LogD (pH = 7.4): -3.9497435
• Log P: 1.8526936
• Molar Refractivity: 121.9083 cm^3
• Polarizability: 49.749786 Å^3
• Polar Surface Area: 180.05 Å^2
• Rotatable Bonds: 5
• 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