Term: | CDA4b |
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Accession: | CHEBI:200831
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Synonyms: | exact_synonym: | (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid |
| related_synonym: | Formula=C67H80N14O26; InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28-,29-,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1; InChIKey=XBPJBGYZBLYHLT-HFAZLTOXSA-N; SMILES=O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)C2OC2CCC)CO)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C3=CC=C(O)C=C3)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N[C@H]1CC=4C5=C(C=CC=C5)NC4)=O)[C@@H](CC(=O)O)C)=O)[C@H](O)C(=O)N)=O)=O)CC(=O)O)=O)CC(=O)O)CC(=O)O)CC=6C7=C(C=CC=C7)NC6)C |
| xref: | Chemspider:78442519 |
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