Current position:Home >Product >

azanium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-(octadecanoylamino)-3-oxidanyl-pent-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate

Systemtic Name:	azanium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-(octadecanoylamino)-3-oxidanyl-pent-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate
Openeye Name:	ammonium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-hydroxy-2-(octadecanoylamino)pent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carbox
CAS Name:	ammonium (2S,4S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-hydroxy-2-(1-oxooctadecylamino)pent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate
IUPAC Name:	azanium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-hydroxy-2-(octadecanoylamino)pent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Traditional Name:	ammonium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-3-hydroxy-2-stearamido-pent-4-enoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate
Formula:	C₆₈H₁₁₂ClN₇O₃₁
MolecularWeight:	1559.09818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CC6=NC(=NN6)C7=CC=C(C=C7)Cl)O.[NH4+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H](C(C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/C6=NC(=NN6)C7=CC=C(C=C7)Cl)O.[NH4+]

InChI

InChI=1S/C68H109ClN6O31.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46(86)72-37(38(83)24-25-45-73-62(75-74-45)35-20-22-36(69)23-21-35)32-97-64-55(93)53(91)57(43(30-79)100-64)102-66-56(94)61(106-68(67(95)96)26-39(84)47(70-33(2)81)60(105-68)49(87)40(85)27-76)58(44(31-80)101-66)103-63-48(71-34(3)82)59(51(89)42(29-78)98-63)104-65-54(92)52(90)50(88)41(28-77)99-65;/h20-25,37-44,47-61,63-66,76-80,83-85,87-94H,4-19,26-32H2,1-3H3,(H,70,81)(H,71,82)(H,72,86)(H,95,96)(H,73,74,75);1H3/b25-24+;/t37-,38+,39-,40+,41+,42+,43+,44+,47?,48+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60?,61+,63-,64+,65-,66-,68-;/m0./s1

Other Product