74754-47-5

Structural Information

Molecular Formula

C₇₃H₁₀₃N₁₇O₂₆

SMILES

CCC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C

InChI

InChI=1S/C73H103N17O26/c1-6-35(2)16-9-7-8-10-22-54(94)82-45(25-39-31-77-43-20-14-12-17-40(39)43)67(109)85-46(27-53(76)93)68(110)87-49(30-60(103)104)69(111)90-62-38(5)116-73(115)50(26-52(92)41-18-11-13-19-42(41)75)88-72(114)61(36(3)24-57(97)98)89-70(112)51(34-91)83-56(96)32-78-64(106)47(28-58(99)100)84-63(105)37(4)80-66(108)48(29-59(101)102)86-65(107)44(21-15-23-74)81-55(95)33-79-71(62)113/h11-14,17-20,31,35-38,44-51,61-62,77,91H,6-10,15-16,21-30,32-34,74-75H2,1-5H3,(H2,76,93)(H,78,106)(H,79,113)(H,80,108)(H,81,95)(H,82,94)(H,83,96)(H,84,105)(H,85,109)(H,86,107)(H,87,110)(H,88,114)(H,89,112)(H,90,111)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t35?,36-,37-,38-,44+,45+,46+,47+,48+,49+,50+,51-,61+,62+/m1/s1

InChIKey

JIWMNQHEULUDBP-KZVFRWNDSA-N

Compound name

(3S)-3-[[(2S)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16131420