2-(16-{(1r)hydroxy[n-(2-hydroxyethyl)carbamoyl]methyl}-23-((3s)-3-hydroxytetradecanoylamino)(1s,4s,7s,10s,16s,19s,23s,26r)-4-(4-aminobutyl)-3,6,9,12,15,18,25,28-octaaza-7,26-bis(2-aminoethyl)-19-(2-chloro-1-hydroxyethyl)-13-ethylidene-10-(hydroxyethyl)-21-oxa-2,5,8,11,14,17,20,24,27-nonaoxocyclooctacosyl)acetic acid

Structural Information

Molecular Formula

C₅₃H₉₂ClN₁₃O₁₉

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)O)CCCCN)CCN)[C@H](C)O)C(C(=O)NCCO)O)[C@@H](CCl)O)O

InChI

InChI=1S/C53H92ClN13O19/c1-4-6-7-8-9-10-11-12-13-16-30(70)25-38(72)59-36-28-86-53(85)41(37(71)27-54)66-51(83)42(43(75)52(84)58-23-24-68)67-44(76)31(5-2)60-50(82)40(29(3)69)65-47(79)34(19-22-57)62-45(77)32(17-14-15-20-55)61-48(80)35(26-39(73)74)64-46(78)33(18-21-56)63-49(36)81/h5,29-30,32-37,40-43,68-71,75H,4,6-28,55-57H2,1-3H3,(H,58,84)(H,59,72)(H,60,82)(H,61,80)(H,62,77)(H,63,81)(H,64,78)(H,65,79)(H,66,83)(H,67,76)(H,73,74)/b31-5+/t29-,30-,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1

InChIKey

UXVZQHGPZJRHPX-PERKTGCUSA-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]-6-[1-hydroxy-2-(2-hydroxyethylamino)-2-oxoethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid

Related CIDs

• CID 6475915