(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)-14-({n-[(methoxycarbonyl)methyl]carbamoyl}methyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₄H₉₂ClN₁₃O₂₀

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

InChI

InChI=1S/C54H92ClN13O20/c1-5-7-8-9-10-11-12-13-14-17-30(70)24-39(73)60-36-28-88-54(86)42(37(71)26-55)67-52(83)43(44(75)53(84)85)68-45(76)31(6-2)61-51(82)41(29(3)69)66-48(79)34(20-23-58)63-46(77)32(18-15-16-21-56)62-49(80)35(25-38(72)59-27-40(74)87-4)65-47(78)33(19-22-57)64-50(36)81/h6,29-30,32-37,41-44,69-71,75H,5,7-28,56-58H2,1-4H3,(H,59,72)(H,60,73)(H,61,82)(H,62,80)(H,63,77)(H,64,81)(H,65,78)(H,66,79)(H,67,83)(H,68,76)(H,84,85)/b31-6+/t29-,30-,32-,33+,34-,35-,36-,37+,41-,42-,43-,44?/m0/s1

InChIKey

PBBBYTJPUJGBBO-GKILYAENSA-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]-21-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476120