(Q105271235)

English

[(1R,2R,3S,4aS,5R,6S,8R,8aS)-5-[(2S,3aR,5R,6aS)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

582.304012292 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate

1 reference

based on heuristic

inferred from InChI

(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-methoxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2R)-2-methylbutanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₆O₁₁

0 references

canonical SMILES

O=C(OCC12C(OC(=O)C)CC(C)C(C)(C3OC4OC(OC)CC4C3)C2CC(O)C(OC(=O)C(C)CC)C51OC5)C

0 references

isomeric SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)C[C@@H]2[C@](COC(C)=O)([C@H](OC(C)=O)C[C@H](C)[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](OC)O[C@@H]3O2)[C@@]12CO2

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found in taxon

Ajuga lupulina

1 reference

stated in

A clerodane diterpene with antibacterial activity from Ajuga lupulina.

Identifiers

InChI

InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15-,16+,19-,20+,21+,22+,23-,24-,25-,27+,28-,29-,30-/m1/s1

0 references

InChIKey

UEZOFWAZJUOMCN-BVUOBOPMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UEZOFWAZJUOMCN-BVUOBOPMSA-N

(Q105271235)

[(1R,2R,3S,4aS,5R,6S,8R,8aS)-5-[(2S,3aR,5R,6aS)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-methylbutanoate

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Identifiers

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