(Q105264337)

English

[(1'R,2'R,3S,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0¹,¹⁰.0⁵,⁹]pentadecan]-14'-en-4-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

552.27231824 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1'R,2'R,3R,3aS,4R,5'R,6R,6aR,9'R,9aS,9bS,10'R,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₀O₈

0 references

canonical SMILES

O=C1OC2C(C1=C)CCC(O)(C)C34C=CC(C)(C23)C5(C(=O)OC6C7C(=CCC7C(O)(C)CC(OC(=O)C)C65)C)C4

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isomeric SMILES

C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21

0 references

found in taxon

Chrysanthemum ornatum

1 reference

stated in

Angeloylcumambrin-B, an antimicrobial sesquiterpene lactone from Chrysanthemum ornatum var. Spontaneum

Identifiers

InChI

InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32+/m0/s1

0 references

InChIKey

SZQWAXGDCUONOB-QFASSNHESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SZQWAXGDCUONOB-QFASSNHESA-N

(Q105264337)

[(1'R,2'R,3S,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

Statements

Identifiers

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