Secalonic acid A
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Secalonic acid A
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CAS No:
35287-72-0
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Formula:
C32H30O14
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Chemical Name:
Secalonic acid A
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Synonyms:
[7,7′-Bi-4aH-xanthene]-4a,4′a-dicarboxylic acid,2,2′,3,3′,4,4′,9,9′-octahydro-1,1′,4,4′,8,8′-hexahydroxy-3,3′-dimethyl-9,9′-dioxo-,4a,4′a-dimethyl ester,(3R,3′R,4S,4′S,4aS,4′aS)-;Secalonic acid A;[7,7′-Bi-4aH-xanthene]-4a,4′a-dicarboxylic acid,2,2′,3,3′,4,4′,9,9′-octahydro-1,1′,4,4′,8,8′-hexahydroxy-3,3′-dimethyl-9,9′-dioxo-,dimethyl ester,[3R-[3α,4β,4aβ,7(3′R*,4′S*,4′aS*)]]-;[7,7′-Bi-4aH-xanthene]-4a,4′a-dicarboxylic acid,2,2′,3,3′,4,4′,9,9′-octahydro-1,1′,4,4′,8,8′-hexahydroxy-3,3′-dimethyl-9,9′-dioxo-,dimethyl ester,(3R,3′R,4S,4′S,4aS,4′aS)-;Ergochrome AA(2,2′);Entothein;32722-00-2;52403-12-0
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CAS No:
Characteristics
227 Ų
1.67±0.1 g/cm3
246-248° (dec); mp 260° (Yoshioka et al., loc. cit.)
869.3±65.0 °C(Predicted)
pKDMF 8.7(at 25℃)
Computed Properties
Molecular Weight:638.6
XLogP3:3.1
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:14
Rotatable Bond Count:5
Exact Mass:638.16355563
Monoisotopic Mass:638.16355563
Topological Polar Surface Area:227
Heavy Atom Count:46
Complexity:1300
Defined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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