2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(2-amino-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-6-yl]-2-hydroxy-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)N)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

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

InChIKey

NYRVQOBROOLENQ-CWPORICYSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(2-amino-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-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6481156