2-[16-((1r){n-[(1s)-1-(methoxycarbonyl)-2-phenylethyl]carbamoyl}hydroxymethyl)-23-((3s)-3-hydroxytetradecanoylamino)(1s,4s,7s,10s,16s,19s,23s,26r)-4-(4-aminobutyl)-3,6,9,12,15,18,25,28-octaaza-7,26-bis(2-aminoethyl)-19-(2-chloro-1-hydroxyethyl)-13-ethylidene-10-(hydroxyethyl)-21-oxa-2,5,8,11,14,17,20,24,27-nonaoxocyclooctacosyl]acetic 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)O)CCCCN)CCN)[C@H](C)O)C(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)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)66-43-33-95-61(93)48(44(78)32-62)74-58(90)49(50(82)59(91)72-42(60(92)94-4)29-35-20-15-14-16-21-35)75-51(83)37(6-2)67-57(89)47(34(3)76)73-54(86)40(25-28-65)69-52(84)38(23-18-19-26-63)68-55(87)41(31-46(80)81)71-53(85)39(24-27-64)70-56(43)88/h6,14-16,20-21,34,36,38-44,47-50,76-78,82H,5,7-13,17-19,22-33,63-65H2,1-4H3,(H,66,79)(H,67,89)(H,68,87)(H,69,84)(H,70,88)(H,71,85)(H,72,91)(H,73,86)(H,74,90)(H,75,83)(H,80,81)/b37-6+/t34-,36-,38-,39+,40-,41-,42-,43-,44+,47-,48-,49-,50?/m0/s1

InChIKey

RQMFAHHQLDEAKB-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]-6-[1-hydroxy-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-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 6475919