(2r)-2-[8-((3s)-3-hydroxytetradecanoylamino)(1s,4s,8s,14s,17s,20s,23s,11r)-17-(4-aminobutyl)-3,10,13,16,19,22,25,28-octaaza-11,20-bis(2-aminoethyl)-4-(2-chloro-1-hydroxyethyl)-26-ethylidene-23-(hydroxyethyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxo-14-(2-oxononyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₈H₁₀₁ClN₁₂O₁₈

SMILES

CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)CCCCCCC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C58H101ClN12O18/c1-5-8-10-12-13-14-15-17-19-23-36(74)31-44(76)63-42-33-89-58(88)46(43(75)32-59)70-56(85)47(48(77)57(86)87)71-49(78)37(7-3)64-55(84)45(34(4)72)69-52(81)40(26-29-62)66-50(79)38(24-20-21-27-60)65-53(82)41(30-35(73)22-18-16-11-9-6-2)68-51(80)39(25-28-61)67-54(42)83/h7,34,36,38-43,45-48,72,74-75,77H,5-6,8-33,60-62H2,1-4H3,(H,63,76)(H,64,84)(H,65,82)(H,66,79)(H,67,83)(H,68,80)(H,69,81)(H,70,85)(H,71,78)(H,86,87)/b37-7+/t34-,36-,38-,39+,40-,41-,42-,43+,45-,46-,47-,48?/m0/s1

InChIKey

CVAMEAGOABICEI-DYZVVFGDSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-(2-oxononyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476106