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

Structural Information

Molecular Formula

C₅₂H₉₀ClN₁₃O₁₈

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)NC)O)[C@@H](CCl)O)O

InChI

InChI=1S/C52H90ClN13O18/c1-5-7-8-9-10-11-12-13-14-17-29(68)24-37(70)58-35-27-84-52(83)40(36(69)26-53)65-50(81)41(42(73)51(82)57-4)66-43(74)30(6-2)59-49(80)39(28(3)67)64-46(77)33(20-23-56)61-44(75)31(18-15-16-21-54)60-47(78)34(25-38(71)72)63-45(76)32(19-22-55)62-48(35)79/h6,28-29,31-36,39-42,67-69,73H,5,7-27,54-56H2,1-4H3,(H,57,82)(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)/b30-6+/t28-,29-,31-,32+,33-,34-,35-,36+,39-,40-,41-,42?/m0/s1

InChIKey

QTBZKZHKUXEKCC-GVZAXVSVSA-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-(methylamino)-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 6475909