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-octylphenyl)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

C₅₄H₈₅ClN₁₂O₁₉

SMILES

CCCCCCCCC1=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/C54H85ClN12O19/c1-4-6-7-8-9-10-14-29-15-13-16-30(23-29)37(69)25-39(71)59-36-27-86-54(85)42(38(70)26-55)66-52(82)43(44(74)53(83)84)67-45(75)31(5-2)60-51(81)41(28(3)68)65-48(78)34(19-22-58)62-46(76)32(17-11-12-20-56)61-49(79)35(24-40(72)73)64-47(77)33(18-21-57)63-50(36)80/h5,13,15-16,23,28,32-38,41-44,68-70,74H,4,6-12,14,17-22,24-27,56-58H2,1-3H3,(H,59,71)(H,60,81)(H,61,79)(H,62,76)(H,63,80)(H,64,77)(H,65,78)(H,66,82)(H,67,75)(H,72,73)(H,83,84)/b31-5+/t28-,32-,33+,34-,35-,36-,37+,38+,41-,42-,43-,44?/m0/s1

InChIKey

YDVAWWYTIHNTOG-MUELUDCASA-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-octylphenyl)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 6481141
• CID 6481142