(Q104996288)

English

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-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

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-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

[15-[5-(1,2-Dihydroxy-2-methylpropyl)-2-hydroxyoxolan-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

639.413503164 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₇NO₇

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canonical SMILES

O=C(OC1CCC2(C)C3CCC45CC5(CCC4C6CC(OC6O)C(O)C(O)(C)C)C3(C)C(O)CC2C1(C)C)C=7C=CC=CC7NC

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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]2O)C1(C)C

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found in taxon

Raulinoa echinata

1 reference

stated in

Triterpenoid constituents of Raulinoa echinata

Identifiers

InChI

InChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3/t22-,23+,25-,26-,27+,28-,29+,30+,32+,35-,36+,37-,38-/m1/s1

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InChIKey

FJSCIFMDQSXLCX-SKQKVMOQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FJSCIFMDQSXLCX-SKQKVMOQSA-N

(Q104996288)

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-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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