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]-6-[2-[3-(dimethylamino)propylamino]-1-hydroxy-2-oxo-ethyl]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-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

C₅₆H₉₉ClN₁₄O₁₈

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

InChI

InChI=1S/C56H99ClN14O18/c1-6-8-9-10-11-12-13-14-15-19-33(73)28-41(75)62-39-31-89-56(88)44(40(74)30-57)69-54(86)45(46(78)55(87)61-26-18-27-71(4)5)70-47(79)34(7-2)63-53(85)43(32(3)72)68-50(82)37(22-25-60)65-48(80)35(20-16-17-23-58)64-51(83)38(29-42(76)77)67-49(81)36(21-24-59)66-52(39)84/h7,32-33,35-40,43-46,72-74,78H,6,8-31,58-60H2,1-5H3,(H,61,87)(H,62,75)(H,63,85)(H,64,83)(H,65,80)(H,66,84)(H,67,81)(H,68,82)(H,69,86)(H,70,79)(H,76,77)/b34-7+/t32-,33-,35-,36+,37-,38-,39-,40+,43-,44-,45-,46?/m0/s1

InChIKey

HGUSAJAQSKFHNV-JHTYINOLSA-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]-6-[2-[3-(dimethylamino)propylamino]-1-hydroxy-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-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 6475917