EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:182855 - (3R,10S,13S,16S,19S)-16-[(2R)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

ChEBI IDCHEBI:182855
ChEBI Name(3R,10S,13S,16S,19S)-16-[(2R)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48ClN5O8
Net Charge0
Average Mass630.183
Monoisotopic Mass629.31914
SMILES[H][C@@]12CCCN1C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@]([H])([C@H](C)CC)NC2=O
InChIInChI=1S/C29H48ClN5O8/c1-8-17(4)23-28(41)34(7)24(16(2)3)29(42)33(6)18(5)25(38)31-12-11-22(37)43-21(14-19(36)15-30)27(40)35-13-9-10-20(35)26(39)32-23/h16-21,23-24,36H,8-15H2,1-7H3,(H,31,38)(H,32,39)/t17-,18+,19?,20+,21-,23+,24+/m1/s1
InChIKeyWUTLOXOGFQPKLT-TURBSJQQSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(3R,10S,13S,16S,19S)-16-[(2R)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CHEBI:182855) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R,10S,13S,16S,19S)-16-[(2R)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone