tert-butyl N-[6-azanyl-1-[[1-[[6-(hydroxymethyl)-2-[[(E)-octadec-9-enoyl]-octadecyl-amino]-4,5-bis(oxidanyl)oxan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-N-[6-azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]carbamate

Systemtic Name: tert-butyl N-[6-azanyl-1-[[1-[[6-(hydroxymethyl)-2-[[(E)-octadec-9-enoyl]-octadecyl-amino]-4,5-bis(oxidanyl)oxan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-N-[6-azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]carbamate Openeye Name: tert-butyl N-[6-amino-2-(tert-butoxycarbonylamino)hexanoyl]-N-[5-amino-1-[[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-[[(E)-octadec-9-enoyl]-octadecyl-amino]tetrahydropyran-3-yl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pentyl]carbamate CAS Name: N-[6-amino-1-[[1-[[4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecyl-[(E)-1-oxooctadec-9-enyl]amino]-3-oxanyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-N-[6-amino-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[6-amino-1-[[1-[[4,5-dihydroxy-6-(hydroxymethyl)-2-[[(E)-octadec-9-enoyl]-octadecylamino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-N-[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]carbamate Traditional Name: N-[6-amino-2-(tert-butoxycarbonylamino)hexanoyl]-N-[5-amino-1-[[2-[[4,5-dihydroxy-6-methylol-2-[[(E)-octadec-9-enoyl]-stearyl-amino]tetrahydropyran-3-yl]amino]-2-keto-1-methyl-ethyl]carbamoyl]pentyl]carbamic acid tert-butyl ester Formula: C67H127N7O12 MolecularWeight: 1222.76498

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN(C1C(C(C(C(O1)CO)O)O)NC(=O)C(C)NC(=O)C(CCCCN)N(C(=O)C(CCCCN)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCCCCCC=CCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN(C1C(C(C(C(O1)CO)O)O)NC(=O)C(C)NC(=O)C(CCCCN)N(C(=O)C(CCCCN)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCCCCC/C=C/CCCCCCCC

InChI

InChI=1S/C67H127N7O12/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-50-73(56(76)47-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)63-57(59(78)58(77)55(51-75)84-63)72-60(79)52(3)70-61(80)54(46-41-43-49-69)74(65(83)86-67(7,8)9)62(81)53(45-40-42-48-68)71-64(82)85-66(4,5)6/h25,27,52-55,57-59,63,75,77-78H,10-24,26,28-51,68-69H2,1-9H3,(H,70,80)(H,71,82)(H,72,79)/b27-25+