(Q105027149)

English

[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(2S)-4-oxo-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-2-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[6-[4,5-Dihydroxy-6-methyl-2-[4-[4-oxo-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-2-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

833.37348882 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(2S)-4-oxo-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-2-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(2S)-4-oxo-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-2-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from InChI

[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(2S)-4-oxo-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-2-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₄H₅₅N₃O₁₃

0 references

canonical SMILES

CC1OC(Oc2ccc(C3CC(=O)NCCCN(C(=O)C=Cc4ccccc4)CCCCN3)cc2)C(OC2OC(COC(=O)c3ccccc3)C(O)C(O)C2O)C(O)C1O

0 references

isomeric SMILES

C[C@@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)NCCCN(C(=O)/C=C/c4ccccc4)CCCCN3)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

0 references

found in taxon

Dracocephalum tanguticum

1 reference

stated in

Dracotanosides A-D, spermidine glycosides from Dracocephalum tanguticum: structure and amide rotational barrier.

Identifiers

InChI

InChI=1S/C44H55N3O13/c1-27-36(50)39(53)41(60-43-40(54)38(52)37(51)33(59-43)26-56-42(55)30-13-6-3-7-14-30)44(57-27)58-31-18-16-29(17-19-31)32-25-34(48)46-22-10-24-47(23-9-8-21-45-32)35(49)20-15-28-11-4-2-5-12-28/h2-7,11-20,27,32-33,36-41,43-45,50-54H,8-10,21-26H2,1H3,(H,46,48)/b20-15+/t27-,32-,33+,36-,37-,38-,39+,40+,41+,43-,44-/m0/s1

0 references

InChIKey

HEYPIXYGEMJYSY-RCKLPDRZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HEYPIXYGEMJYSY-RCKLPDRZSA-N

(Q105027149)

[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[4-[(2S)-4-oxo-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-2-yl]phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

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Identifiers

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