(Q105120766)

English

[(2S,3S,4aS,5R,8aS)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[3-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

592.361133244 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

[(2S,3S,4aS,5R,8aS)-3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₅₂O₉

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canonical SMILES

O=C(OC1C(OC2OC(C)C(OC(=O)C)C(O)C2O)CC3(C)C(C(=CCC3C1(C)C)C)CCC(=CCO)C)C(=CC)C

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isomeric SMILES

C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C

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found in taxon

Baccharis salicifolia

1 reference

stated in

Diterpene glycosides and other constituents from argentinian baccharis species

Identifiers

InChI

InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)26(36)28(21(5)39-31)40-22(6)35)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26-,27-,28+,29+,31+,33-/m0/s1

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InChIKey

IUPUSRDATISFTN-VKTZYDKVSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105120766)

[(2S,3S,4aS,5R,8aS)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

Statements

Identifiers

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