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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]-13,16-dimethyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}-3-sulfo-D-alaninamide
C[C@H]1CC(=O)CNC(=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
InChI=1S/C79H111BrN20O21S/c1-40(2)61(95-72(113)58-22-16-30-100(58)76(117)55(93-65(106)42(4)88-39-101)33-45-23-25-47(80)26-24-45)73(114)98-64(79(6,7)8)75(116)92-53(34-46-36-86-50-20-14-13-19-49(46)50)68(109)89-51(21-15-29-85-78(83)84)67(108)94-56(38-122(119,120)121)70(111)96-62-41(3)31-48(103)37-87-66(107)54(35-60(82)105)91-74(115)63(43(5)102)97-69(110)52(32-44-17-11-10-12-18-44)90-71(112)57(27-28-59(81)104)99(9)77(62)118/h10-14,17-20,23-26,36,39-43,51-58,61-64,86,102H,15-16,21-22,27-35,37-38H2,1-9H3,(H2,81,104)(H2,82,105)(H,87,107)(H,88,101)(H,89,109)(H,90,112)(H,91,115)(H,92,116)(H,93,106)(H,94,108)(H,95,113)(H,96,111)(H,97,110)(H,98,114)(H4,83,84,85)(H,119,120,121)/t41-,42+,43+,51-,52+,53-,54-,55-,56+,57-,58-,61+,62-,63-,64+/m0/s1
BAVRERVRSYQBOR-UNOCJTLJSA-N
CSID:30809069, http://www.chemspider.com/Chemical-Structure.30809069.html (accessed 12:48, May 18, 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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