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CHEBI:42373 - ECTEINASCIDIN 743

Default Structure
ChEBI IDCHEBI:42373
ChEBI NameECTEINASCIDIN 743
Stars
Last Modified19 June 2014
DownloadsMolfile
FormulaC39H43N3O11S
Net Charge0
Average Mass761.850
Monoisotopic Mass761.26183
SMILES[H]Oc1c([H])c2c(c([H])c1OC([H])([H])[H])[C@]1(C(=O)OC([H])([H])[C@@]3([H])c4c5c(c(C([H])([H])[H])c(OC(=O)C([H])([H])[H])c4[C@@]([H])(SC1([H])[H])[C@]1([H])N3[C@@]([H])(O[H])[C@@]3([H])N(C([H])([H])[H])[C@]1([H])c1c(O[H])c(OC([H])([H])[H])c(C([H])([H])[H])c([H])c1C3([H])[H])OC([H])([H])O5)N([H])C([H])([H])C2([H])[H]
InChIInChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
InChIKeyPKVRCIRHQMSYJX-AIFWHQITSA-N
ChEBI Ontology
Outgoing Relation(s)
ECTEINASCIDIN 743 (CHEBI:42373) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetatePDBeChem
ECTEINASCIDIN 743PDBeChem
Manual XrefsDatabases
ECTPDBeChem