Cdr3ame(82-89)

Structural Information

Molecular Formula

C₆₆H₈₉N₁₃O₂₂S₃

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)CCC(=O)N)CC(=O)O)CCC(=O)O)C(C)C)CCC(=O)O)CS

InChI

InChI=1S/C66H89N13O22S3/c1-5-33(4)54-65(99)75-46(29-102)61(95)70-42(21-24-51(85)86)58(92)78-53(32(2)3)64(98)71-41(20-23-50(83)84)56(90)73-44(28-52(87)88)59(93)69-40(19-22-49(68)82)57(91)77-48(63(97)74-45(66(100)101)27-36-13-17-38(81)18-14-36)31-104-103-30-47(76-55(89)39(67)25-34-9-7-6-8-10-34)62(96)72-43(60(94)79-54)26-35-11-15-37(80)16-12-35/h6-18,32-33,39-48,53-54,80-81,102H,5,19-31,67H2,1-4H3,(H2,68,82)(H,69,93)(H,70,95)(H,71,98)(H,72,96)(H,73,90)(H,74,97)(H,75,99)(H,76,89)(H,77,91)(H,78,92)(H,79,94)(H,83,84)(H,85,86)(H,87,88)(H,100,101)/t33-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,53-,54-/m0/s1

InChIKey

POOYULVOUIVOQL-XVBGTMCGSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R,25S,28S,31R)-7-(3-amino-3-oxopropyl)-31-[[(2S)-2-amino-3-phenylpropanoyl]amino]-25-[(2S)-butan-2-yl]-13,19-bis(2-carboxyethyl)-10-(carboxymethyl)-28-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-16-propan-2-yl-22-(sulfanylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 16133933