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-[[3-hydroxy-4-(3-octoxyphenyl)butanoyl]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

C₅₅H₈₇ClN₁₂O₂₀

SMILES

CCCCCCCCOC1=CC=CC(=C1)CC(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/C55H87ClN12O20/c1-4-6-7-8-9-12-22-87-32-15-13-14-30(24-32)23-31(70)25-40(72)60-38-28-88-55(86)43(39(71)27-56)67-53(83)44(45(75)54(84)85)68-46(76)33(5-2)61-52(82)42(29(3)69)66-49(79)36(18-21-59)63-47(77)34(16-10-11-19-57)62-50(80)37(26-41(73)74)65-48(78)35(17-20-58)64-51(38)81/h5,13-15,24,29,31,34-39,42-45,69-71,75H,4,6-12,16-23,25-28,57-59H2,1-3H3,(H,60,72)(H,61,82)(H,62,80)(H,63,77)(H,64,81)(H,65,78)(H,66,79)(H,67,83)(H,68,76)(H,73,74)(H,84,85)/b33-5+/t29-,31?,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1

InChIKey

LXVARWXHTVQUKN-IKDHXBKHSA-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-[[3-hydroxy-4-(3-octoxyphenyl)butanoyl]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 6481148