(Q104915268)

English

[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-(2-methylpropanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylpropanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[2-(2-methylpropanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

606.304012292 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₆O₁₁

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canonical SMILES

O=C1OCC(=C1)C(OC(=O)C(C)C)CC2(C)C(C)CC(OC(=O)C)C3(COC(=O)C)C2C(OC(=O)C(C)C)CCC43OC4

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isomeric SMILES

CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(C)C)C3=CC(=O)OC3)[C@H]1[C@H](OC(=O)C(C)C)CC[C@]21CO1

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found in taxon

Ajuga macrosperma

1 reference

stated in

Neo-clerodane diterpenoids from ajuga macrosperma and ajuga pantantha

Identifiers

InChI

InChI=1S/C32H46O11/c1-17(2)28(36)42-23-9-10-31(15-40-31)32(16-39-20(6)33)25(41-21(7)34)11-19(5)30(8,27(23)32)13-24(43-29(37)18(3)4)22-12-26(35)38-14-22/h12,17-19,23-25,27H,9-11,13-16H2,1-8H3/t19-,23-,24+,25+,27-,30+,31+,32-/m1/s1

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InChIKey

ANLWCQMYWXHLJK-LXEOJQGKSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ANLWCQMYWXHLJK-LXEOJQGKSA-N

(Q104915268)

[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-(2-methylpropanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylpropanoate

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Identifiers

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