(Q105347376)

English

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[15-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

1 reference

based on heuristic

inferred from SMILES

mass

653.429153228 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₉NO₇

0 references

canonical SMILES

O=C(OC1CCC2(C)C3CCC45CC5(CCC4C6CC(OC6OC)C(O)C(O)(C)C)C3(C)C(O)CC2C1(C)C)C=7C=CC=CC7NC

0 references

isomeric SMILES

CNc1ccccc1C(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4[C@H]2C[C@H]([C@H](O)C(C)(C)O)O[C@H]2OC)C1(C)C

0 references

found in taxon

Raulinoa echinata

1 reference

stated in

Triterpenoid constituents of Raulinoa echinata

Identifiers

InChI

InChI=1S/C39H59NO7/c1-34(2)28-20-29(41)37(6)27(36(28,5)16-15-30(34)47-32(43)22-11-9-10-12-25(22)40-7)14-17-38-21-39(37,38)18-13-24(38)23-19-26(46-33(23)45-8)31(42)35(3,4)44/h9-12,23-24,26-31,33,40-42,44H,13-21H2,1-8H3/t23-,24+,26-,27-,28+,29-,30+,31+,33-,36-,37+,38-,39-/m1/s1

0 references

InChIKey

YERUMUXLLQMXCB-QGUQOELMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YERUMUXLLQMXCB-QGUQOELMSA-N

(Q105347376)

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate

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