Fumarprotocetraric acid
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Fumarprotocetraric acid
structure -
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CAS No:
489-50-9
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Formula:
C22H16O12
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Chemical Name:
Fumarprotocetraric acid
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Synonyms:
2-Butenedioic acid (2E)-,1-[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester;Fumaric acid,9-monoester with 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid;2-Butenedioic acid (E)-,mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester;Isophthalaldehydic acid,2-[(3-carboxy-α5,4,6-trihydroxy-2,5-xylyl)oxy]-4-hydroxy-6-methyl-,ε-lactone,α5-(hydrogen fumarate);Fumaroprotocetraric acid;2-Butenedioic acid (2E)-,mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester;11H-Dibenzo[b,e][1,4]dioxepin,2-butenedioic acid (E)- deriv.;Fumarprotocetraric acid
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CAS No:
Characteristics
193.96000
2.23420
1.628 g/cm3
252-260 °C
805.7ºC at 760 mmHg
282.5ºC
1.691
204.5 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Computed Properties
Molecular Weight:472.4
XLogP3:2.5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:7
Exact Mass:472.06417594
Monoisotopic Mass:472.06417594
Topological Polar Surface Area:194
Heavy Atom Count:34
Complexity:868
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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