Dotanoc

Structural Information

Molecular Formula

C₆₉H₉₄N₁₄O₁₇S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O

InChI

InChI=1S/C69H94N14O17S2/c1-42(85)55(39-84)76-68(99)57-41-102-101-40-56(77-64(95)52(31-44-13-4-3-5-14-44)72-58(87)35-80-23-25-81(36-59(88)89)27-29-83(38-61(92)93)30-28-82(26-24-80)37-60(90)91)67(98)75-53(32-46-17-12-16-45-15-6-7-18-48(45)46)66(97)74-54(33-47-34-71-50-20-9-8-19-49(47)50)65(96)73-51(21-10-11-22-70)63(94)79-62(43(2)86)69(100)78-57/h3-9,12-20,34,42-43,51-57,62,71,84-86H,10-11,21-33,35-41,70H2,1-2H3,(H,72,87)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,95)(H,78,100)(H,79,94)(H,88,89)(H,90,91)(H,92,93)/t42-,43-,51+,52-,53+,54-,55-,56+,57+,62+/m1/s1

InChIKey

PZCJTYVWTGPGOH-OKVMNLLFSA-N

Compound name

2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Related CIDs

• CID 15518147
• CID 135391021