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CHEBI:211562 - Actinomycin D3

ChEBI IDCHEBI:211562
ChEBI NameActinomycin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H90N12O17
Net Charge0
Average Mass1299.491
Monoisotopic Mass1298.65469
SMILESCCC[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3c2NC2C(=C(C)C(=O)C(NC(C)=O)=C2C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)O3)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C64H90N12O17/c1-17-20-38-59(85)75-25-18-21-39(75)60(86)71(13)27-41(78)73(15)50(30(4)5)63(89)91-34(10)45(57(83)66-38)69-55(81)37-24-23-32(8)53-47(37)67-49-43(48(65-36(12)77)52(80)33(9)54(49)93-53)56(82)70-46-35(11)92-64(90)51(31(6)7)74(16)42(79)28-72(14)61(87)40-22-19-26-76(40)62(88)44(29(2)3)68-58(46)84/h23-24,29-31,34-35,38-40,44-46,49-51,67H,17-22,25-28H2,1-16H3,(H,65,77)(H,66,83)(H,68,84)(H,69,81)(H,70,82)/t34-,35-,38-,39+,40+,44-,45+,46+,49?,50+,51+/m1/s1
InChIKeyHZYPYNSBRUFFEH-WPLHAEAESA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/j.tet.2018.08.023)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Actinomycin D3 (CHEBI:211562) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
8-acetamido-4,6-dimethyl-7-oxo-9-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-3-propyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9a,10-dihydrophenoxazine-1,9-dicarboxamide
Manual XrefsDatabases
78441728ChemSpider