2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-6-(2-amino-1-hydroxy-2-oxo-ethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-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-21-yl]acetic acid

Structural Information

Molecular Formula

C₅₁H₈₈ClN₁₃O₁₈

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)N)O)[C@@H](CCl)O)O

InChI

InChI=1S/C51H88ClN13O18/c1-4-6-7-8-9-10-11-12-13-16-28(67)23-36(69)57-34-26-83-51(82)39(35(68)25-52)64-50(81)40(41(72)42(56)73)65-43(74)29(5-2)58-49(80)38(27(3)66)63-46(77)32(19-22-55)60-44(75)30(17-14-15-20-53)59-47(78)33(24-37(70)71)62-45(76)31(18-21-54)61-48(34)79/h5,27-28,30-35,38-41,66-68,72H,4,6-26,53-55H2,1-3H3,(H2,56,73)(H,57,69)(H,58,80)(H,59,78)(H,60,75)(H,61,79)(H,62,76)(H,63,77)(H,64,81)(H,65,74)(H,70,71)/b29-5+/t27-,28-,30-,31+,32-,33-,34-,35+,38-,39-,40-,41?/m0/s1

InChIKey

OVKLHNZFXIDMGZ-CWPORICYSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-6-(2-amino-1-hydroxy-2-oxoethyl)-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid

Related CIDs

• CID 6475908