[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid sodium

• ChemBase ID: 133196
• Molecular Formular: C18H24NaO5S
• Molecular Mass: 375.43493
• Monoisotopic Mass: 375.12421415
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OS(=O)(=O)O.[Na]
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O.[Na]
• InChI: InChI=1S/C18H24O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22);/t14-,15-,16+,17+,18+;/m1./s1
• InChIKey: RUVRVMKBSLGUND-CMZLOHJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid sodium
• IUPAC Traditional name: estradiol-3-sulfate sodium
• Synonyms: 1,3,5(10)-Estratriene-3,17β-diol 3-sulfate; 3,17β-Dihydroxy-1,3,5(10)-estratriene 3-sulfate; β-Estradiol 3-sulfate sodium salt

Database IDs

• CAS Number: 4999-79-5
• MDL Number: MFCD00056553
• PubChem SID: 162227473; 24894699
• PubChem CID: 16219339

CALCULATED PROPERTIES

• Acid pKa: -1.8036726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8937949
• LogD (pH = 7.4): 0.89378923
• Log P: 1.5651662
• Molar Refractivity: 89.8965 cm^3
• Polarizability: 36.028423 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• 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-H332-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

Product Information

• Purity: ~95%
• Contains: ~70% N-methyl-D-glucamine as stabilizer

DETAILS

Sigma Aldrich - E9505

包装
Package size based on steroid content