(2r)-2-[8-((3s)-3-hydroxytetradecanoylamino)-14-({n-[(1s)-1-(methoxycarbonyl)-2-phenylethyl]carbamoyl}methyl)(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)-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

C₆₁H₉₈ClN₁₃O₂₀

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@@H](CC2=CC=CC=C2)C(=O)OC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C61H98ClN13O20/c1-5-7-8-9-10-11-12-13-17-22-36(77)30-45(79)67-43-33-95-61(93)48(44(78)32-62)74-58(89)49(50(81)59(90)91)75-51(82)37(6-2)68-57(88)47(34(3)76)73-54(85)40(25-28-65)70-52(83)38(23-18-19-26-63)69-55(86)41(72-53(84)39(24-27-64)71-56(43)87)31-46(80)66-42(60(92)94-4)29-35-20-15-14-16-21-35/h6,14-16,20-21,34,36,38-44,47-50,76-78,81H,5,7-13,17-19,22-33,63-65H2,1-4H3,(H,66,80)(H,67,79)(H,68,88)(H,69,86)(H,70,83)(H,71,87)(H,72,84)(H,73,85)(H,74,89)(H,75,82)(H,90,91)/b37-6+/t34-,36-,38-,39+,40-,41-,42-,43-,44+,47-,48-,49-,50?/m0/s1

InChIKey

QBMYPTSFMQMBRI-HKYFVKNMSA-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]-21-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 6476121