(Q105386368)

English

[(3S,5S,9R,10R,13R,14R,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

group of stereoisomers with the chemical formula C₃₁H₄₄O₁₂

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Statements

instance of

group of stereoisomers

0 references

1 reference

608.283276848 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₄O₁₂

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canonical SMILES

O=C1OCC(=C1)C2CCC3(O)C4=CCC5CC(OC6(O)OC(CO)C(O)C(O)C6O)CCC5(COC(=O)C)C4CCC23C

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isomeric SMILES

CC(=O)OC[C@]12CC[C@H](O[C@]3(O)OC(CO)[C@@H](O)C(O)[C@@H]3O)C[C@@H]1CC=C1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

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found in taxon

Gomphocarpus sinaicus

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stated in

Re-investigation of the cardenolide glycosides from Gomphocarpus sinaicus

Identifiers

InChI

InChI=1S/C31H44O12/c1-16(33)41-15-29-9-5-19(42-31(39)27(37)26(36)25(35)23(13-32)43-31)12-18(29)3-4-22-21(29)6-8-28(2)20(7-10-30(22,28)38)17-11-24(34)40-14-17/h4,11,18-21,23,25-27,32,35-39H,3,5-10,12-15H2,1-2H3/t18-,19-,20+,21-,23?,25+,26?,27-,28+,29+,30-,31-/m0/s1

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InChIKey

ZYRPJCLYYOJFPF-LCAZPICKSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105386368)

[(3S,5S,9R,10R,13R,14R,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

Statements

Identifiers

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