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]-6-[1-hydroxy-2-oxo-2-(propylamino)ethyl]-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

C₅₄H₉₄ClN₁₃O₁₈

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

InChI

InChI=1S/C54H94ClN13O18/c1-5-8-9-10-11-12-13-14-15-18-31(70)26-39(72)60-37-29-86-54(85)42(38(71)28-55)67-52(83)43(44(75)53(84)59-25-6-2)68-45(76)32(7-3)61-51(82)41(30(4)69)66-48(79)35(21-24-58)63-46(77)33(19-16-17-22-56)62-49(80)36(27-40(73)74)65-47(78)34(20-23-57)64-50(37)81/h7,30-31,33-38,41-44,69-71,75H,5-6,8-29,56-58H2,1-4H3,(H,59,84)(H,60,72)(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,73,74)/b32-7+/t30-,31-,33-,34+,35-,36-,37-,38+,41-,42-,43-,44?/m0/s1

InChIKey

HUQIQUGDFGYOBB-AYIXGORHSA-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]-6-[1-hydroxy-2-oxo-2-(propylamino)ethyl]-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 6475911