(Q105350628)

English

(5alpha,9S,12S)-2-Oxo-6beta-[beta-D-glucopyranosyloxy]-12,17-epoxy-15,16-epoxy-17-oxo-cleroda-3,13(16),14-triene-19-oic acid methyl ester

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

methyl 2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

550.205026528 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (2S,4aS,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (2S,4aS,6R,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₄O₁₂

0 references

canonical SMILES

O=C(OC)C1=CC(=O)CC2C1(C)C(OC3OC(CO)C(O)C(O)C3O)CC4C(=O)OC(C5=COC=C5)CC42C

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isomeric SMILES

COC(=O)C1=CC(=O)C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C

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found in taxon

Tinospora crispa

1 reference

stated in

cis-Clerodane-type furanoditerpenoids from Tinospora crispa.

Identifiers

InChI

InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,14,16-22,25,28,30-32H,7-10H2,1-3H3/t14-,16+,17-,18+,19-,20-,21+,22-,25+,26-,27+/m1/s1

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InChIKey

YMNCHYBBYDAUSZ-PRPAMDFISA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105350628)

(5alpha,9S,12S)-2-Oxo-6beta-[beta-D-glucopyranosyloxy]-12,17-epoxy-15,16-epoxy-17-oxo-cleroda-3,13(16),14-triene-19-oic acid methyl ester

Statements

Identifiers

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