(Q105130964)

English

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

1 reference

(1R,2S,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-9a,11a-dimethyl-1-(5-oxo-2H-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

576.329833116 dalton

1 reference

2 references

inferred from InChIKey

1 reference

1 reference

[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₈O₉

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canonical SMILES

O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4CCC23C

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isomeric SMILES

CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O

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found in taxon

Daphnis nerii

1 reference

stated in

Presence of cardenolides and ursolic acid from oleander leaves in larvae and frass of Daphnis nerii

Nerium indicum

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stated in

Pregnanes in the root bark of Nerium odorum

Nerium oleander

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stated in

Pregnanes in the root bark of Nerium odorum

stated in

Bioactive cardenolides from the stems and twigs of Nerium oleander.

Identifiers

InChI

InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1

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InChIKey

JLPDBLFIVFSOCC-FZAFETKTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JLPDBLFIVFSOCC-FZAFETKTSA-N

1 reference

(Q105130964)

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Statements

Identifiers

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