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

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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
ChEBI ID CHEBI:182855
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H48ClN5O8
Net Charge 0
Average Mass 630.180
Monoisotopic Mass 629.31914
InChI InChI=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
InChIKey WUTLOXOGFQPKLT-TURBSJQQSA-N
SMILES ClCC(O)C[C@H]1OC(=O)CCNC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@](NC(=O)[C@]2(N(CCC2)C1=O)[H])([C@@H](CC)C)[H])C)C(C)C)C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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