(Q105248846)

English

(1R,2S,5S,6R,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

16-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

1 reference

based on heuristic

inferred from SMILES

mass

550.314183052 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,2S,5S,6S,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₆O₉

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canonical SMILES

O=C1OCC2(OCC34CCC5C(CCC6CC(OC7OC(C)C(O)C(OC)C7O)CCC65C)C4(O)CCC23)C1

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isomeric SMILES

CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]56CO[C@@]7(COC(=O)C7)[C@H]5CC[C@]6(O)[C@@H]4CC[C@@H]3C2)[C@H]1O

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found in taxon

Cascabela thevetia

2 references

stated in

Cardiac glycosides from the leaves of Thevetia neriifolia

stated in

Cardenolide glycosides of Thevetia peruviana and triterpenoid saponins of Sapindus emarginatus as TRAIL resistance-overcoming compounds

Thevetia neriifolia

1 reference

stated in

Cardiac glycosides from the leaves of Thevetia neriifolia

Thevetia peruviana

2 references

stated in

Cardiac glycosides from the leaves of Thevetia neriifolia

stated in

Cardenolide glycosides of Thevetia peruviana and triterpenoid saponins of Sapindus emarginatus as TRAIL resistance-overcoming compounds

Identifiers

InChI

InChI=1S/C30H46O9/c1-16-23(32)25(35-3)24(33)26(38-16)39-18-6-9-27(2)17(12-18)4-5-20-19(27)7-10-28-14-37-29(13-22(31)36-15-29)21(28)8-11-30(20,28)34/h16-21,23-26,32-34H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21-,23-,24-,25+,26-,27-,28-,29-,30-/m0/s1

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InChIKey

SAHFSRBBUCJJGW-YLJAROJLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SAHFSRBBUCJJGW-YLJAROJLSA-N

(Q105248846)

(1R,2S,5S,6R,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

Statements

Identifiers

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