2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-27-[[(3r)-3-hydroxy-3-(3-undecoxyphenyl)propanoyl]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-hydroxy-acetic acid

Structural Information

Molecular Formula

C₅₇H₉₁ClN₁₂O₂₀

SMILES

CCCCCCCCCCCOC1=CC=CC(=C1)[C@@H](CC(=O)N[C@H]2COC(=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](NC2=O)CCN)CC(=O)O)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C57H91ClN12O20/c1-4-6-7-8-9-10-11-12-15-25-89-33-18-16-17-32(26-33)40(72)28-42(74)62-39-30-90-57(88)45(41(73)29-58)69-55(85)46(47(77)56(86)87)70-48(78)34(5-2)63-54(84)44(31(3)71)68-51(81)37(21-24-61)65-49(79)35(19-13-14-22-59)64-52(82)38(27-43(75)76)67-50(80)36(20-23-60)66-53(39)83/h5,16-18,26,31,35-41,44-47,71-73,77H,4,6-15,19-25,27-30,59-61H2,1-3H3,(H,62,74)(H,63,84)(H,64,82)(H,65,79)(H,66,83)(H,67,80)(H,68,81)(H,69,85)(H,70,78)(H,75,76)(H,86,87)/b34-5+/t31-,35-,36+,37-,38-,39-,40+,41+,44-,45-,46-,47?/m0/s1

InChIKey

FFFYCHVYVLJLFD-KMZVGWSESA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-3-(3-undecoxyphenyl)propanoyl]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 6481145
• CID 6481146