(Q105174954)

English

(1R,16S,17R,18S,20R)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-2(14),3,5(13),6,8,10-hexaene-20-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

17-Ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene-20-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

512.179480476 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,16S,17S,18R,20S)-17-ethenyl-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxa-2,12-diazapentacyclo[14.3.1.0²,¹⁴.0⁵,¹³.0⁶,¹¹]icosa-3,5,7,9,11,13-hexaene-20-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₆H₂₈N₂O₉

0 references

canonical SMILES

O=C(O)C1C2OC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C1CC4=C5N=C6C=CC=CC6=C5C=CN42

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isomeric SMILES

C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@H](C(=O)O)[C@H]1Cc1c3nc4ccccc4c-3ccn12

0 references

found in taxon

Simira rubescens

1 reference

stated in

Glucoindole alkaloids from bark of two Sickingia species

Simira williamsii

1 reference

stated in

Glucoindole alkaloids from bark of two Sickingia species

Identifiers

InChI

InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,17-18,20-23,25-26,29-32H,1,9-10H2,(H,33,34)/t11-,14+,17-,18-,20-,21+,22-,23-,25+,26+/m1/s1

0 references

InChIKey

MYJKHRHLAAMOED-NSPHAYDTSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105174954)

(1R,16S,17R,18S,20R)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-2(14),3,5(13),6,8,10-hexaene-20-carboxylate

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Identifiers

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