(Q105183341)

English

(3S,5S,8R,9S,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

mass

550.277797544 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₂O₁₀

0 references

canonical SMILES

O=CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC2CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O

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isomeric SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

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found in taxon

Asclepias subulata

1 reference

stated in

Cardenolides and a lignan from asclepias subulata

Coronilla glauca

1 reference

stated in

Cardenolides ofCoronilla glauca andC. scorpioides

Coronilla valentina

1 reference

stated in

Cardenolides ofCoronilla glauca andC. scorpioides

Coronilla scorpioides

1 reference

stated in

Cardenolides ofCoronilla glauca andC. scorpioides

Identifiers

InChI

InChI=1S/C29H42O10/c1-27-7-5-19-20(29(27,36)9-6-18(27)15-10-22(32)37-13-15)3-2-16-11-17(4-8-28(16,19)14-31)38-26-25(35)24(34)23(33)21(12-30)39-26/h10,14,16-21,23-26,30,33-36H,2-9,11-13H2,1H3/t16-,17-,18+,19-,20+,21+,23+,24-,25+,26+,27+,28+,29-/m0/s1

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InChIKey

NPRIURMPEHPCHO-RFTNVSRNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NPRIURMPEHPCHO-RFTNVSRNSA-N

(Q105183341)

(3S,5S,8R,9S,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Statements

Identifiers

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