(Q105193616)

English

[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-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-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-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

651.30434664 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₄₅NO₁₀

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canonical SMILES

O=C(OC1C=CC(C(=C)C)C2C3(OCC12C(OC(=O)CCC)C4C(OC(=O)CCC)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)CCC)[C@H]4[C@H]2OC(=O)CCC)[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/C36H45NO10/c1-8-11-26(39)45-29-21(5)17-36(47-22(6)38)28(29)31(46-27(40)12-9-2)35-19-43-34(7,33(36)42)30(35)24(20(3)4)14-15-25(35)44-32(41)23-13-10-16-37-18-23/h10,13-16,18,21,24-25,28-31H,3,8-9,11-12,17,19H2,1-2,4-7H3/t21-,24+,25+,28-,29-,30-,31+,34-,35-,36+/m0/s1

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InChIKey

OKKRJJBVQCDYGQ-USPWQXLXSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105193616)

[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-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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