(Q104976582)

English

2-Butenoic acid, 2-methyl-, (3S,3aS,4S,4aS,5R,6S,8aR,9aS)-decahydro-3,4a,5-trimethyl-6-[[(2Z)-3-(methylthio)-1-oxo-2-propenyl]oxy]-1-oxo-3a,9a-epoxynaphtho[2,3-b]furan-4-yl ester, (2Z)-

chemical compound

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instance of

type of chemical entity

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subclass of

[3,4,13-Trimethyl-5-(3-methylsulfanylprop-2-enoyloxy)-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-2-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

464.186874364 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₄H₃₂O₇S

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canonical SMILES

O=C(OC1CCC2CC34OC(=O)C(C)C4(O3)C(OC(=O)C(=CC)C)C2(C)C1C)C=CSC

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isomeric SMILES

C/C=C(/C)C(=O)O[C@H]1[C@@]2(C)[C@H](CC[C@H](OC(=O)/C=C\SC)[C@@H]2C)C[C@]23OC(=O)[C@@H](C)[C@]12O3

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found in taxon

Petasites japonicus

2 references

stated in

Eremophilane-type sesquiterpenes from fresh rhizomes of Petasites japonicus

stated in

Novel epoxyeremophilanolides, eremopetasitenins A1, A2, B1, and B2, from Petasites japonicus

Identifiers

InChI

InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7-/t14-,15+,16+,17-,21-,22+,23+,24-/m0/s1

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InChIKey

DDMWYCBISCBTIJ-OVYDZPJRSA-N

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CAS Registry Number

189100-15-0

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DDMWYCBISCBTIJ-OVYDZPJRSA-N

1 reference

1 reference

matched by identifier from

InChIKey

DDMWYCBISCBTIJ-OVYDZPJRSA-N

(Q104976582)

2-Butenoic acid, 2-methyl-, (3S,3aS,4S,4aS,5R,6S,8aR,9aS)-decahydro-3,4a,5-trimethyl-6-[[(2Z)-3-(methylthio)-1-oxo-2-propenyl]oxy]-1-oxo-3a,9a-epoxynaphtho[2,3-b]furan-4-yl ester, (2Z)-

Statements

Identifiers

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