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]-27-[[(3s)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2s)-3-(1h-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-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

Structural Information

Molecular Formula

C₅₈H₉₆ClN₁₅O₂₀

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](CC2=CN=CN2)C(=O)OC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C58H96ClN15O20/c1-5-7-8-9-10-11-12-13-14-17-33(76)25-42(78)66-40-29-94-58(92)45(41(77)27-59)73-55(88)46(47(80)56(89)90)74-48(81)34(6-2)67-54(87)44(31(3)75)72-51(84)37(20-23-62)69-49(82)35(18-15-16-21-60)68-52(85)38(71-50(83)36(19-22-61)70-53(40)86)26-43(79)65-39(57(91)93-4)24-32-28-63-30-64-32/h6,28,30-31,33,35-41,44-47,75-77,80H,5,7-27,29,60-62H2,1-4H3,(H,63,64)(H,65,79)(H,66,78)(H,67,87)(H,68,85)(H,69,82)(H,70,86)(H,71,83)(H,72,84)(H,73,88)(H,74,81)(H,89,90)/b34-6+/t31-,33-,35-,36+,37-,38-,39-,40-,41+,44-,45-,46-,47?/m0/s1

InChIKey

DURNFDOFDCPVIH-OOBQBBPGSA-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]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-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 6476122