[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid potassium

• ChemBase ID: 133556
• Molecular Formular: C18H24KO8S2
• Molecular Mass: 471.60666
• Monoisotopic Mass: 471.05496641
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O)OS(=O)(=O)O.[K]
• Canonical SMILES: OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C.[K]
• InChI: InChI=1S/C18H24O8S2.K/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24;/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24);/t14-,15-,16+,17+,18+;/m1./s1
• InChIKey: CRAJNJFKHRQXBQ-CMZLOHJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid potassium
• IUPAC Traditional name: [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid potassium
• Synonyms: 1,3,5(10)-Estratriene 3,17β-disulfate; 3,17β-Dihydroxy-1,3,5(10)-estratriene disulfate; β-Estradiol 3,17-disulfate dipotassium salt

Database IDs

• CAS Number: 17046-60-5
• MDL Number: MFCD00058502
• PubChem SID: 24894425; 162227833
• PubChem CID: 16219305

CALCULATED PROPERTIES

• Acid pKa: -1.923712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4276047
• LogD (pH = 7.4): -1.4276236
• Log P: 3.3251739
• Molar Refractivity: 99.8883 cm^3
• Polarizability: 40.880733 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - E1636

Biochem/physiol Actions
Among other effects, this conjugated estrogen selectively inhibits glutathione S-transferases.1