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Home> Encyclopedia > Hot Product Listed 5   > 5H-Furo[3,2-g][1]benzopyran-5-one,7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3,6,7-tetrahydro...
12226-44-7 structure

5H-Furo[3,2-g][1]benzopyran-5-one,7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3,6,7-tetrahydro-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methyl-2-buten-1-yl)-,(2S,3S,7S)-

Iupac Name:disodium;2,5-dichloro-4-[4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CAS No.:12226-44-7
EINECS(EC#): 221-849-5
Molecular Weight:714.238
Molecular Formula:C22H16N2O4S (isomer)
Names and Identifiers
Synonyms

5H-Furo[3,2-g][1]benzopyran-5-one,7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3,6,7-tetrahydro-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methyl-2-butenyl)-,(2S,3S,7S)- (9CI) 5H-Furo[3,2-g][1]benzopyran-5-one,7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3,6,7-tetrahydro-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methyl-2-butenyl)-,[2S-(2a,3b,7b)]- Alopecurone F

Inchi
InChI=1S/C19H12Cl4N8O7S2.2Na/c1-7-15(16(32)31(30-7)12-5-10(21)14(6-9(12)20)40(36,37)38)29-28-11-4-8(2-3-13(11)39(33,34)35)24-19-26-17(22)25-18(23)27-19;;/h2-6,15H,1H3,(H,33,34,35)(H,36,37,38)(H,24,25,26,27);;/q;2*+1/p-2
InChkey
JNRGKDIQDBVGRD-UHFFFAOYSA-L
Canonical Smiles
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)Cl)S(=O)(=O)[O-])C4=CC(=C(C=C4Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+]
Computational chemical data
  • Molecular Weight:714.238g/mol
  • Molecular Formula:C22H16N2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:713.863
  • Monoisotopic Mass:711.866
  • Complexity:1200
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:239A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADccB7+DBnAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAAB0AAAHgYYAAAACCrB0CQz0YbIEAKq ASVydHDSBEkhB4AbiB2wZoiIaDLB29HUIAhonALIyCcQAAAAAAQQABYAAZAACCAALAADIAAAAAAA AA==
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