2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-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-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid

Structural Information

Molecular Formula

C₅₆H₉₈ClN₁₃O₁₈

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

InChI

InChI=1S/C56H98ClN13O18/c1-5-8-10-11-12-13-14-15-16-20-33(72)28-42(75)62-39-31-88-56(87)44(40(73)30-57)69-54(84)45(46(76)55(85)86)70-47(77)34(7-3)63-53(83)43(32(4)71)68-50(80)37(23-26-60)65-48(78)35(21-17-18-24-58)64-51(81)38(29-41(74)61-27-19-9-6-2)67-49(79)36(22-25-59)66-52(39)82/h7,32-33,35-40,43-46,71-73,76H,5-6,8-31,58-60H2,1-4H3,(H,61,74)(H,62,75)(H,63,83)(H,64,81)(H,65,78)(H,66,82)(H,67,79)(H,68,80)(H,69,84)(H,70,77)(H,85,86)/b34-7+/t32-,33-,35-,36+,37-,38-,39-,40+,43-,44-,45-,46?/m0/s1

InChIKey

JGBMIKLXPQQNHQ-JHTYINOLSA-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]-2,5,8,11,14,17,20,23,26-nonaoxo-21-[2-oxo-2-(pentylamino)ethyl]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6481158