(2r)-2-[14-({n-[(1s)-5-amino-1-(methoxycarbonyl)pentyl]carbamoyl}methyl)-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)-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

C₅₈H₁₀₁ClN₁₄O₂₀

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

InChI

InChI=1S/C58H101ClN14O20/c1-5-7-8-9-10-11-12-13-14-19-33(75)28-42(77)65-40-31-93-58(91)45(41(76)30-59)72-55(87)46(47(79)56(88)89)73-48(80)34(6-2)66-54(86)44(32(3)74)71-51(83)37(23-27-63)68-49(81)35(20-15-17-24-60)67-52(84)39(70-50(82)36(22-26-62)69-53(40)85)29-43(78)64-38(57(90)92-4)21-16-18-25-61/h6,32-33,35-41,44-47,74-76,79H,5,7-31,60-63H2,1-4H3,(H,64,78)(H,65,77)(H,66,86)(H,67,84)(H,68,81)(H,69,85)(H,70,82)(H,71,83)(H,72,87)(H,73,80)(H,88,89)/b34-6+/t32-,33-,35-,36+,37-,38-,39-,40-,41+,44-,45-,46-,47?/m0/s1

InChIKey

IOODRVDPGMGPAX-ALIWEAJTSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476123