(Q104971509)

English

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,3R,4S,8R,9R,12S)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2S,3S,4R,8S,9S)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

478.256668176 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₈O₈

0 references

canonical SMILES

O=CC1C2C(C(=O)OC3OC(CO)C(O)C(O)C3O)(C)CCCC2(C)C4CCC5C(=C)CC14C5

0 references

isomeric SMILES

C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1[C@H]3C=O

0 references

found in taxon

Ipomoea nil

1 reference

stated in

Diterpene glycosides from the seeds of Pharbitis nil.

Identifiers

InChI

InChI=1S/C26H38O8/c1-13-9-26-10-14(13)5-6-17(26)24(2)7-4-8-25(3,21(24)15(26)11-27)23(32)34-22-20(31)19(30)18(29)16(12-28)33-22/h11,14-22,28-31H,1,4-10,12H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+,21+,22-,24+,25-,26-/m0/s1

0 references

InChIKey

CWSYHNWOKDWRFO-RFSLPWAASA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104971509)

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,3R,4S,8R,9R,12S)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate

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