(Q105342288)

English

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16R,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

[(1S,5R,6S,7S,8R,9R,10R,13R,14R,16S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

631.29926126 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₅NO₁₁

0 references

canonical SMILES

O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6O)C=7C=CC=CC7

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isomeric SMILES

COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1

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Identifiers

InChI

InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1

0 references

InChIKey

XUHJBXVYNBQQBD-BGJFIVADSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XUHJBXVYNBQQBD-BGJFIVADSA-N

(Q105342288)

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16R,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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