(Q104252592)

English

5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

group of stereoisomers with the chemical formula C₂₈H₃₂O₁₃

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instance of

group of stereoisomers

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subclass of

arylnaphthalene-type lignan

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inferred from

arylnaphthalene-type lignan

mass

576.1842910839998 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₈H₃₂O₁₃

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canonical SMILES

O=C1OCC2C(OC3OC(CO)C(O)C(O)C3O)C4=CC=5OCOC5C=C4C(C6=CC(OC)=C(OC)C(OC)=C6)C12

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isomeric SMILES

COc1cc(C2c3cc4c(cc3C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3COC(=O)C23)OCO4)cc(OC)c1OC

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Identifiers

InChI

InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14?,19-,20?,21?,22-,23+,24-,25?,28+/m1/s1

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InChIKey

NXVJTGLCCSFGAT-IZCKPWSZSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

NXVJTGLCCSFGAT-IZCKPWSZSA-N

1 reference

(Q104252592)

5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

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