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

• ChemBase ID: 133080
• Molecular Formular: C18H22KO5S
• Molecular Mass: 389.52758
• Monoisotopic Mass: 389.08250148
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)O.[K]
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O.[K]
• InChI: InChI=1S/C18H22O5S.K/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;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/t14-,15-,16+,18+;/m1./s1
• InChIKey: JFIBAFYJSLMYFH-ZFINNJDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid potassium
• IUPAC Traditional name: OGEN potassium
• Synonyms: 1,3,5(10)-Estratrien-17-one 3-sulfate; Estrone 3-sulfate potassium salt

Database IDs

• CAS Number: 1240-04-6
• EC Number: 214-985-1
• MDL Number: MFCD00056410
• PubChem SID: 24894691; 162227357
• PubChem CID: 16219335

CALCULATED PROPERTIES

• Acid pKa: -1.7480068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4573227
• LogD (pH = 7.4): 1.457317
• Log P: 3.8337157
• Molar Refractivity: 89.0742 cm^3
• Polarizability: 35.487312 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to light tan

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Contains: ~35% Tris as stabilizer

DETAILS

Sigma Aldrich - E9145

包装
Package size based on steroid content
Biochem/physiol Actions
The most abundant estrogen in adult human circulation. Conversion to estradiol requires steroid sulfatase activity. This activity was used to evaluate freshly resected bone fragments against cultured osteoblasts and osteosearcoma cells as models for studying human bone metabolism.1