(Q105185713)

English

3beta-[[(2S,3R,5R)-3-Hydroxy-3-(methoxycarbonyl)-5-methyltetrahydrofuran-2-yl]oxy]-2alpha,14-dihydroxy-10-hydroperoxy-19-nor-5alpha-carda-20(22)-enolide

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

methyl 2-[[10-hydroperoxy-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

566.272712164 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₂O₁₁

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canonical SMILES

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)CC6(O)C(=O)OC)C(O)CC5(OO)C4CCC23C

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isomeric SMILES

COC(=O)[C@@]1(O)C[C@@H](C)O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]2(OO)C[C@H]1O

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found in taxon

Asclepias curassavica

1 reference

stated in

Cytotoxic principles from the formosan milkweed, Asclepias curassavica

Identifiers

InChI

InChI=1S/C29H42O11/c1-15-12-27(33,24(32)36-3)25(38-15)39-22-11-17-4-5-20-19(28(17,40-35)13-21(22)30)6-8-26(2)18(7-9-29(20,26)34)16-10-23(31)37-14-16/h10,15,17-22,25,30,33-35H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27+,28-,29+/m1/s1

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InChIKey

NTWQXIKROQBTKK-WZYSMWLRSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NTWQXIKROQBTKK-WZYSMWLRSA-N

1 reference

(Q105185713)

3beta-[[(2S,3R,5R)-3-Hydroxy-3-(methoxycarbonyl)-5-methyltetrahydrofuran-2-yl]oxy]-2alpha,14-dihydroxy-10-hydroperoxy-19-nor-5alpha-carda-20(22)-enolide

Statements

Identifiers

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