(Q105144321)

English

3-[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

3-[9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one

1 reference

based on heuristic

inferred from SMILES

mass

534.282882924 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₂O₉

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canonical SMILES

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC6OC7OC(C)CC(O)C7(O)OC6CC5(CO)C4CCC23C

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isomeric SMILES

C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1

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found in taxon

Asclepias vestita

1 reference

stated in

Cardenolide glycosides with 5,6-unsaturation from Asclepias vestita

Identifiers

InChI

InChI=1S/C29H42O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,15,17-23,25,30-31,33-34H,3-9,11-14H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1

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InChIKey

KPQGUDYPIYTZAX-NYVHBPEFSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105144321)

3-[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one

Statements

Identifiers

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