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Home> Hot Product Listed P   > Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-[(3-sulfobenzoyl)oxy]-, (11b)-
121625-80-7 structure

Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-[(3-sulfobenzoyl)oxy]-, (11b)-

Iupac Name:3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
CAS No.:121625-80-7
Molecular Weight:222.24
Molecular Formula:BE2O4SI (isomer)
Names and Identifiers
Synonyms

Pregna-1,4-diene-3,20-dione,11b,17,21-trihydroxy-,21-(m-sulfobenzoate) (7CI,8CI) Solupred

Inchi
InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
InChkey
AUDCUKXUYOTTBM-UHFFFAOYSA-N
Canonical Smiles
CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)O
Properties
Density
2.247
Boiling Point
°Cat760mmHg
Flash Point
234.2°C
Safety and Handling
Risk Statements
36
Safety Statements
26
HazardClass
IRRITANT
Computational chemical data
  • Molecular Weight:222.24g/mol
  • Molecular Formula:BE2O4SI
  • Compound Is Canonicalized:True
  • Exact Mass:222.089
  • Monoisotopic Mass:222.089
  • Complexity:334
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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