apratoxin A (Q4781819)

chemical compound

N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline-(4-1(6))-lactone
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone

Language	Label	Description	Also known as
English	apratoxin A	chemical compound	N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline-(4-1(6))-lactone (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone

Statements

instance of

type of chemical entity

0 references

subclass of

biogenic cyclopeptide

0 references

chemical structure

Apratoxin A.png
441 × 306; 21 KB

0 references

mass

839.486685 dalton

1 reference

language of work or name

English

title

CHEBI:35212 (English)

retrieved

6 October 2016

stereoisomer of

(2S,3S,5S,7S,10S,16R,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₅H₆₉N₅O₈S

1 reference

language of work or name

English

title

CHEBI:35212 (English)

retrieved

6 October 2016

canonical SMILES

CCC(C)C1C(=O)N2CCCC2C(=O)OC(CC(CC(C(C3=NC(CS3)C=C(C(=O)NC(C(=O)N(C(C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)C)C)O)C)C(C)(C)C

1 reference

language of work or name

English

title

CHEBI:35212 (English)

retrieved

6 October 2016

isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C

1 reference

language of work or name

English

title

CHEBI:35212 (English)

retrieved

6 October 2016

found in taxon