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

• ChemBase ID: 155351
• Molecular Formular: C18H22NaO5S
• Molecular Mass: 373.41905
• Monoisotopic Mass: 373.10856409
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)O.[Na]
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O.[Na]
• InChI: InChI=1S/C18H22O5S.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;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/t14-,15-,16+,18+;/m1./s1
• InChIKey: NXIYWKXROFOTPA-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 sodium
• IUPAC Traditional name: OGEN sodium
• Synonyms: 1,3,5(10)-Estratrien-17-one 3-sulfate; Estrone 3-sulfate sodium salt

Database IDs

• CAS Number: 438-67-5
• MDL Number: MFCD00070035
• PubChem SID: 162249489; 24894364
• PubChem CID: 16219296

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

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-36/37/38
• Safety Statements: 53-26-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H350
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Storage Temperature: -20°C

Product Information

• Contains: ~35% Tris as stabilizer
• Linear Formula: C18H21O5SNa

DETAILS

Sigma Aldrich - E0251

Packaging
Package size based on steroid content