(Q105207804)

English

[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-5,9-dimethyl-8-oxo-2,4-di(propanoyloxy)-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[7-Acetyloxy-5,9-dimethyl-8-oxo-2,4-di(propanoyloxy)-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

623.273046512 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₁NO₁₀

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canonical SMILES

O=C(OC1C=CC(C(=C)C)C2C3(OCC12C(OC(=O)CC)C4C(OC(=O)CC)C(C)CC4(OC(=O)C)C3=O)C)C=5C=NC=CC5

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isomeric SMILES

C=C(C)[C@H]1C=C[C@@H](OC(=O)c2cccnc2)[C@]23CO[C@](C)(C(=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@H]4[C@H]2OC(=O)CC)[C@H]13

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found in taxon

Euphorbia myrsinites

1 reference

stated in

Four diterpene esters from Euphorbia myrsinites

Identifiers

InChI

InChI=1S/C34H41NO10/c1-8-24(37)43-27-19(5)15-34(45-20(6)36)26(27)29(44-25(38)9-2)33-17-41-32(7,31(34)40)28(33)22(18(3)4)12-13-23(33)42-30(39)21-11-10-14-35-16-21/h10-14,16,19,22-23,26-29H,3,8-9,15,17H2,1-2,4-7H3/t19-,22+,23+,26-,27-,28-,29+,32-,33-,34+/m0/s1

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InChIKey

PFKLAHVLCZSMBB-PNUHPAACSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105207804)

[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-5,9-dimethyl-8-oxo-2,4-di(propanoyloxy)-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

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