(Q105223734)

English

[(1R,2S,3R,4S,4aS,8aR)-2-[(2R)-2-acetyloxy-3-methylbutanoyl]oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

595.278131892 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2S,3R,4R,4aS,8aR)-2-[(2R)-2-acetyloxy-3-methylbutanoyl]oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₁NO₉

0 references

canonical SMILES

O=C1OCC(C=CC2(C)C3CCC=C(C)C3(C)C(OC(=O)C=4C=NC=CC4)C(OC(=O)C(OC(=O)C)C(C)C)C2(O)C)=C1

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isomeric SMILES

CC(=O)O[C@@H](C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@](C)(/C=C/C2=CC(=O)OC2)[C@@]1(C)O)C(C)C

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found in taxon

Scutellaria barbata

1 reference

stated in

New neo-clerodane diterpenoid alkaloids from Scutellaria barbata with cytotoxic activities

Identifiers

InChI

InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3/b14-13+/t24-,26-,27+,28+,31+,32+,33+/m1/s1

0 references

InChIKey

QLQRVRCHRRIMMB-VYEVJRMJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QLQRVRCHRRIMMB-VYEVJRMJSA-N

(Q105223734)

[(1R,2S,3R,4S,4aS,8aR)-2-[(2R)-2-acetyloxy-3-methylbutanoyl]oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

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