Didemnin e

Structural Information

Molecular Formula

C₇₂H₁₁₂N₁₂O₂₂

SMILES

CC[C@H](C)[C@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)N)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O

InChI

InChI=1S/C72H112N12O22/c1-15-39(8)58-53(85)35-57(90)106-61(38(6)7)60(91)40(9)62(92)78-48(32-36(2)3)68(98)84-31-17-19-50(84)70(100)82(13)52(34-43-20-22-44(103-14)23-21-43)72(102)104-41(10)59(66(96)79-58)80-65(95)51(33-37(4)5)81(12)69(99)49-18-16-30-83(49)67(97)42(11)105-71(101)47(26-29-56(88)89)77-64(94)46(25-28-55(75)87)76-63(93)45(73)24-27-54(74)86/h20-23,36-42,45-53,58-59,61,85H,15-19,24-35,73H2,1-14H3,(H2,74,86)(H2,75,87)(H,76,93)(H,77,94)(H,78,92)(H,79,96)(H,80,95)(H,88,89)/t39-,40-,41-,42-,45-,46-,47-,48-,49-,50-,51+,52-,53-,58-,59-,61-/m0/s1

InChIKey

LPRCRBKXEIAFGX-KRFAUTMISA-N

Compound name

(4S)-4-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid

Related CIDs

• CID 44592544