N-[(2S)-6-azanyl-1-(ethylamino)-1-oxidanylidene-hexan-2-yl]-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecakis(fluoranyl)-22-[[(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoyl]amino]docosanamide

Systemtic Name: N-[(2S)-6-azanyl-1-(ethylamino)-1-oxidanylidene-hexan-2-yl]-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecakis(fluoranyl)-22-[[(2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoyl]amino]docosanamide Openeye Name: N-[(1S)-5-amino-1-(ethylcarbamoyl)pentyl]-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-22-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoyl]amino]docosanamide CAS Name: N-[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-22-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-1-oxo-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hexyl]amino]docosanamide IUPAC Name: N-[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-22-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]docosanamide Traditional Name: N-[(1S)-5-amino-1-(ethylcarbamoyl)pentyl]-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-22-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanoyl]amino]behenamide Formula: C42H66F16N4O13 MolecularWeight: 1138.966891

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)C(CCCCN)NC(=O)CCCCCCCCCCC(C(C(C(C(C(C(C(CCCNC(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Isomeric SMILES

CCNC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCCC(C(C(C(C(C(C(C(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C42H66F16N4O13/c1-2-60-32(72)22(14-10-12-18-59)62-25(66)15-9-7-5-3-4-6-8-11-16-35(43,44)37(47,48)39(51,52)41(55,56)42(57,58)40(53,54)38(49,50)36(45,46)17-13-19-61-33(73)29(70)28(69)31(23(65)20-63)75-34-30(71)27(68)26(67)24(21-64)74-34/h22-24,26-31,34,63-65,67-71H,2-21,59H2,1H3,(H,60,72)(H,61,73)(H,62,66)/t22-,23+,24+,26-,27-,28+,29+,30+,31+,34-/m0/s1