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Roburin A

Structure via PubChem · Public domain (PubChem)

EntityQ105227578· pop 5· linked from 75 articles

Roburin A

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Also known as 32H-29,5,9-(Epoxyethanylylidyne)-1,30-methano-11H,16H-dibenzo[h,o]dibenzo[7,8:9,10][1,5]dioxacycloundecino[3,2-b][1,6]dioxacycloheptadecin, vescalagin deriv.

chemical compound

Chemical data

Formula
C82H50O51
Molecular weight
1851.2 g/mol
IUPAC name
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
SMILES
C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8=C(C(=C(C9=C8C(=O)OC[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C4=C(C(=C(C(=C4C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChIKey
QTCMAUFCWPWEDU-GLHJZUKFSA-N
XLogP
2.5
Polar surface area
890 Ų
H-bond donors
31
H-bond acceptors
51
Formal charge
0

via PubChem

Wikidata facts

Mass
1850.13189722
Show 4 more facts
canonical SMILES
O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=C(O)C(O)=C9C8C(=O)OCC%10OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C%13=C%12C(=O)OC(C%14OC(=O)C%15=C%13C(O)=C(O)C(O)=C%15C%14O)C%10OC(=O)C%16=CC(O)=C(O)C(O)=C%169)C2OC(=O)C%17=CC(O)=C(O)C(O)=C%17C%18=C(O)C(O)=C(O)C=C1%18
isomeric SMILES
O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@H]3c3c(O)c(O)c(O)c4c3C(=O)OC[C@H]3OC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)c6c5C(=O)O[C@H]([C@H]5OC(=O)c7c-6c(O)c(O)c(O)c7[C@H]5O)[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3-4)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
chemical formula
C₈₂H₅₀O₅₁
found in taxon
Quercus robur
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