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-[(2-methoxy-2-oxo-ethyl)amino]-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

C₅₄H₉₂ClN₁₃O₂₀

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)NCC(=O)OC)O)[C@@H](CCl)O)O

InChI

InChI=1S/C54H92ClN13O20/c1-5-7-8-9-10-11-12-13-14-17-30(70)24-38(72)60-36-28-88-54(86)42(37(71)26-55)67-52(84)43(44(76)53(85)59-27-40(75)87-4)68-45(77)31(6-2)61-51(83)41(29(3)69)66-48(80)34(20-23-58)63-46(78)32(18-15-16-21-56)62-49(81)35(25-39(73)74)65-47(79)33(19-22-57)64-50(36)82/h6,29-30,32-37,41-44,69-71,76H,5,7-28,56-58H2,1-4H3,(H,59,85)(H,60,72)(H,61,83)(H,62,81)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,84)(H,68,77)(H,73,74)/b31-6+/t29-,30-,32-,33+,34-,35-,36-,37+,41-,42-,43-,44?/m0/s1

InChIKey

OTXHFRJLOQDRHB-GKILYAENSA-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-[(2-methoxy-2-oxoethyl)amino]-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 6475918