CHEBI:201775 - 17-DMAG hydrochloride

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 17-DMAG hydrochloride
ChEBI ID CHEBI:201775
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H48N4O8.ClH
Net Charge 0
Average Mass 653.210
Monoisotopic Mass 652.32389
InChI InChI=1S/C32H48N4O8.ClH/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H
InChIKey DFSYBWLNYPEFJK-UHFFFAOYSA-N
SMILES Cl.O=C1NC=2C(=O)C(=C(NCCN(C)C)C(C2)=O)CC(CC(OC)C(O)C(C=C(C(C(C=CC=C1C)OC)OC(=O)N)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 )
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ChEBI Ontology
Outgoing 17-DMAG hydrochloride (CHEBI:201775) is a enamine (CHEBI:47989)
17-DMAG hydrochloride (CHEBI:201775) is a enone (CHEBI:51689)
IUPAC Name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hydrochloride
Manual Xrefs Databases
21396132 ChemSpider
D06554 KEGG DRUG
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