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- 15 of 15 defined stereocentres
N-Formyl-D-alanyl-4-bromo-L-phenylalanyl-L-prolyl-D-valyl-3-methyl-L-valyl-L-tryptophyl-L-arginyl-N-{(3S,6S,9R,12S,15S,16S)-3-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-benzyl-6-[(1R)-1-hydroxyet hyl]-1,13,16-trimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}-3-sulfo-D-alaninamide
C[C@H]1CC(=O)CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@H]1NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccc(cc5)Br)NC(=O)[C@@H](C)NC=O)C)CCC(=O)N)Cc6ccccc6)[C@@H](C)O)CC(=O)N)C
InChI=1S/C80H113BrN20O21S/c1-41(2)62(95-72(113)59-23-17-31-101(59)77(118)55(92-66(107)43(4)88-40-102)34-46-24-26-48(81)27-25-46)73(114)98-65(80(6,7)8)75(116)91-54(35-47-37-87-51-21-15-14-20-50(47)51)68(109)89-52(22-16-30-86-79(84)85)67(108)94-57(39-123(120,121)122)70(111)96-63-42(3)32-49(104)38-99(9)76(117)56(36-61(83)106)93-74(115)64(44(5)103)97-69(110)53(33-45-18-12-11-13-19-45)90-71(112)58(28-29-60(82)105)100(10)78(63)119/h11-15,18-21,24-27,37,40-44,52-59,62-65,87,103H,16-17,22-23,28-36,38-39H2,1-10H3,(H2,82,105)(H2,83,106)(H,88,102)(H,89,109)(H,90,112)(H,91,116)(H,92,107)(H,93,115)(H,94,108)(H,95,113)(H,96,111)(H,97,110)(H,98,114)(H4,84,85,86)(H,120,121,122)/t42-,43+,44+,52-,53+,54-,55-,56-,57+,58-,59-,62+,63-,64-,65+/m0/s1
WKSKQLSTZWRXQA-FZNZYQBJSA-N
CSID:30809070, http://www.chemspider.com/Chemical-Structure.30809070.html (accessed 15:29, Jun 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Click to predict properties on the Chemicalize site
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