(Q105036028)

English

[(2R,3S,4R,5S,6S)-2-[[(1R,4R,6S,9S,10R,13R,14R)-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-6-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(2R,3S,4R,5S,6S)-2-{[(1S,4R,6S,9S,10R,14R)-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)tetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-6-yl]oxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

1 reference

based on heuristic

inferred from SMILES

[2-[[9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-6-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

574.314183052 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2'-O-Acetylcerleaside A

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₆O₉

0 references

canonical SMILES

O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(O)C(OC)C6OC(=O)C)CC5CC4

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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](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@H]34)C5=O)C2)[C@H]1OC(C)=O

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found in taxon

Cerbera manghas

2 references

stated in

New cytotoxic cardenolide glycoside from the seeds of Cerbera manghas

stated in

Cytotoxic cardenolide glycoside from the seeds of Cerbera odollam

Cerbera odollam

1 reference

stated in

Cytotoxic cardenolide glycoside from the seeds of Cerbera odollam

Identifiers

InChI

InChI=1S/C32H46O9/c1-17-25(35)26(37-5)27(40-18(2)33)28(39-17)41-21-7-10-30(3)20(15-21)6-12-32-13-8-22(19-14-24(34)38-16-19)31(4,29(32)36)11-9-23(30)32/h14,17,20-23,25-28,35H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23+,25-,26+,27-,28-,30-,31+,32+/m0/s1

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InChIKey

IACWKTLZDGHUMH-DBCQSTLWSA-N

0 references

2 references

26 December 2021

matched by identifier from

InChIKey

IACWKTLZDGHUMH-DBCQSTLWSA-N

1 reference

(Q105036028)

[(2R,3S,4R,5S,6S)-2-[[(1R,4R,6S,9S,10R,13R,14R)-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-6-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate

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Identifiers

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