(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-[2-(dimethylamino)ethyl]-n-methylcarbamoyl}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

C₅₆H₉₉ClN₁₄O₁₈

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

InChI

InChI=1S/C56H99ClN14O18/c1-7-9-10-11-12-13-14-15-16-19-33(73)28-41(75)61-39-31-89-56(88)44(40(74)30-57)68-54(85)45(46(77)55(86)87)69-47(78)34(8-2)62-53(84)43(32(3)72)67-50(81)37(22-25-60)64-48(79)35(20-17-18-23-58)63-51(82)38(29-42(76)71(6)27-26-70(4)5)66-49(80)36(21-24-59)65-52(39)83/h8,32-33,35-40,43-46,72-74,77H,7,9-31,58-60H2,1-6H3,(H,61,75)(H,62,84)(H,63,82)(H,64,79)(H,65,83)(H,66,80)(H,67,81)(H,68,85)(H,69,78)(H,86,87)/b34-8+/t32-,33-,35-,36+,37-,38-,39-,40+,43-,44-,45-,46?/m0/s1

InChIKey

HSMSIDCARTZSGS-BTZVSICTSA-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-[2-(dimethylamino)ethyl-methylamino]-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 6476119