(Q105219098)

English

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

chemical compound

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type of chemical entity

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subclass of

methyl 9-acetyloxy-2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

528.220676592 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₆O₁₂

0 references

canonical SMILES

O=C(OC1C(=O)C2C(C)(CCC3C(=O)OC(CC32C)C4(O)C(OC)OC(OC)C4O)C(C(=O)OC)C1)C

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isomeric SMILES

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@]3(O)[C@@H](OC)O[C@@H](OC)[C@H]3O)C[C@]21C

0 references

found in taxon

Salvia divinorum

1 reference

stated in

Salvinicins A and B, new neoclerodane diterpenes from Salvia divinorum

Identifiers

InChI

InChI=1S/C25H36O12/c1-11(26)35-14-9-13(19(29)32-4)23(2)8-7-12-20(30)36-15(10-24(12,3)17(23)16(14)27)25(31)18(28)21(33-5)37-22(25)34-6/h12-15,17-18,21-22,28,31H,7-10H2,1-6H3/t12-,13-,14-,15-,17-,18+,21+,22-,23-,24-,25+/m0/s1

0 references

InChIKey

QEBAQEQKIKWXTO-XBKODSCSSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QEBAQEQKIKWXTO-XBKODSCSSA-N

1 reference

(Q105219098)

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

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