(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)-14-({n-[3-(diethylamino)propyl]carbamoyl}methyl)-4-(2-chloro-1-hydroxyethyl)-26-ethylidene-23-(hydroxyethyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₈H₁₀₃ClN₁₄O₁₈

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

InChI

InChI=1S/C58H103ClN14O18/c1-6-10-11-12-13-14-15-16-17-21-35(75)30-44(78)64-41-33-91-58(90)46(42(76)32-59)71-56(87)47(48(79)57(88)89)72-49(80)36(7-2)65-55(86)45(34(5)74)70-52(83)39(24-27-62)67-50(81)37(22-18-19-25-60)66-53(84)40(69-51(82)38(23-26-61)68-54(41)85)31-43(77)63-28-20-29-73(8-3)9-4/h7,34-35,37-42,45-48,74-76,79H,6,8-33,60-62H2,1-5H3,(H,63,77)(H,64,78)(H,65,86)(H,66,84)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,71,87)(H,72,80)(H,88,89)/b36-7+/t34-,35-,37-,38+,39-,40-,41-,42+,45-,46-,47-,48?/m0/s1

InChIKey

QPOXKSONYXRGGQ-OHEUUBOKSA-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]-21-[2-[3-(diethylamino)propylamino]-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-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-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476114