[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid sodium

• ChemBase ID: 155339
• Molecular Formular: C18H24NaO6S
• Molecular Mass: 391.43433
• Monoisotopic Mass: 391.11912877
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)OS(=O)(=O)O.[Na]
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O.[Na]
• InChI: InChI=1S/C18H24O6S.Na/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20;/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23);/t13-,14-,15+,16-,17+,18+;/m1./s1
• InChIKey: BLGSOFPPUCPLHF-OBXBXFETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-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: [(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid sodium
• Synonyms: 1,3,5(10)-Estratriene-3,16α,17β-triol 3-sulfate; 3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 3-sulfate; Estriol 3-sulfate sodium salt

Database IDs

• CAS Number: 5150-64-1
• MDL Number: MFCD00056547
• PubChem SID: 24894625; 162249477
• PubChem CID: 16219324

CALCULATED PROPERTIES

• Acid pKa: -1.7479997
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18110861
• LogD (pH = 7.4): -0.1811146
• Log P: 0.531363
• Molar Refractivity: 91.258 cm^3
• Polarizability: 36.689262 Å^3
• Polar Surface Area: 104.06 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: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: 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

• Contains: ~30% methylglucamine as stabilizer
• Linear Formula: C18H23O6SNa

DETAILS

Sigma Aldrich - E6375

Packaging
Package size based on steroid content