(Q105025174)

English

[(2S,3S,4S,5R,6R)-6-[[(3aR,4S,6aR,8S,9aR,9bS)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[3,4,5-Trihydroxy-6-[(4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

1 reference

based on heuristic

inferred from SMILES

mass

558.210111908 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2R,3S,4S,5R,6R)-6-[[(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

1 reference

based on heuristic

inferred from InChI

[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bS)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₄O₁₁

0 references

canonical SMILES

O=C1OC2C(C1=C)C(O)CC(=C)C3CC(OC4OC(COC(=O)CC5=CC=C(O)C=C5)C(O)C(O)C4O)C(=C)C23

0 references

isomeric SMILES

C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21

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Identifiers

InChI

InChI=1S/C29H34O11/c1-12-8-18(31)23-14(3)28(36)40-27(23)22-13(2)19(10-17(12)22)38-29-26(35)25(34)24(33)20(39-29)11-37-21(32)9-15-4-6-16(30)7-5-15/h4-7,17-20,22-27,29-31,33-35H,1-3,8-11H2/t17-,18-,19-,20-,22-,23+,24+,25-,26+,27-,29+/m0/s1

0 references

InChIKey

HBASBIUAPMYXFM-ZTLSHWBZSA-N

0 references

2 references

4 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

HBASBIUAPMYXFM-ZTLSHWBZSA-N

(Q105025174)

[(2S,3S,4S,5R,6R)-6-[[(3aR,4S,6aR,8S,9aR,9bS)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

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