(Q104962112)

English

(3R,5S,7R,9R,10S,12R,14S,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-ene-14-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

mass

530.251582796 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

5,6-Didehydrocalotropin

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₈O₉

0 references

canonical SMILES

O=CC12C(=CCC3C1CCC4(C)C(C5=CC(=O)OC5)CCC34O)CC6OC7OC(C)CC(O)C7(O)OC6C2

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isomeric SMILES

C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(=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

0 references

found in taxon

Asclepias vestita

1 reference

stated in

Cardenolide glycosides with 5,6-unsaturation from Asclepias vestita

Identifiers

InChI

InChI=1S/C29H38O9/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/h3,10,14-15,18-23,25,31,33-34H,4-9,11-13H2,1-2H3/t15-,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1

0 references

InChIKey

CKBPSMDNPQRZIK-RTJFRKJPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CKBPSMDNPQRZIK-RTJFRKJPSA-N

(Q104962112)

(3R,5S,7R,9R,10S,12R,14S,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde

Statements

Identifiers

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