(4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate

C55H87N3O35 — CID 88908364

About (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate

(4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate (PubChem CID 88908364) has the molecular formula C55H87N3O35 and a molecular weight of 1350.29 g/mol. Its IUPAC name is (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate
• PubChem CID: 88908364
• Molecular Formula: C55H87N3O35
• Molecular Weight: 1350.29 g/mol
• Exact Mass: 1349.51
• IUPAC Name: (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(O)[C@@H](O[C@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OCCCCCNC(=O)CCCCC(=O)Oc5ccc([N+](=O)[O-])cc5)C(O)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C55H87N3O35/c1-21-33(67)37(71)41(75)52(82-21)93-49-38(72)34(68)25(16-59)86-55(49)91-47-32(57-22(2)64)50(84-26(17-60)35(47)69)92-48-36(70)27(18-61)85-54(44(48)78)90-46-29(20-63)88-53(43(77)40(46)74)89-45-28(19-62)87-51(42(76)39(45)73)81-15-7-3-6-14-56-30(65)8-4-5-9-31(66)83-24-12-10-23(11-13-24)58(79)80/h10-13,21,25-29,32-55,59-63,67-78H,3-9,14-20H2,1-2H3,(H,56,65)(H,57,64)/t21?,25?,26?,27?,28?,29?,32?,33-,34+,35+,36+,37?,38+,39-,40-,41+,42?,43?,44?,45-,46+,47-,48+,49?,50+,51-,52+,53+,54-,55+/m1/s1
• InChIKey: LAJAGMKRDJXQRT-SDWQUWKHSA-N
• XLogP: -9.54
• TPSA: 582.31 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.29
LogP ≤ 5	-9.54
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate?

The IUPAC name of (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate (CID 88908364) is (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate.

What is the SMILES notation for (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate?

The canonical SMILES for (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate is CC(=O)NC1[C@H](O[C@@H]2C(O)[C@@H](O[C@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OCCCCCNC(=O)CCCCC(=O)Oc5ccc([N+](=O)[O-])cc5)C(O)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate?

The InChIKey is LAJAGMKRDJXQRT-SDWQUWKHSA-N. The full InChI is InChI=1S/C55H87N3O35/c1-21-33(67)37(71)41(75)52(82-21)93-49-38(72)34(68)25(16-59)86-55(49)91-47-32(57-22(2)64)50(84-26(17-60)35(47)69)92-48-36(70)27(18-61)85-54(44(48)78)90-46-29(20-63)88-53(43(77)40(46)74)89-45-28(19-62)87-51(42(76)39(45)73)81-15-7-3-6-14-56-30(65)8-4-5-9-31(66)83-24-12-10-23(11-13-24)58(79)80/h10-13,21,25-29,32-55,59-63,67-78H,3-9,14-20H2,1-2H3,(H,56,65)(H,57,64)/t21?,25?,26?,27?,28?,29?,32?,33-,34+,35+,36+,37?,38+,39-,40-,41+,42?,43?,44?,45-,46+,47-,48+,49?,50+,51-,52+,53+,54-,55+/m1/s1.

What are the key properties of (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate?

(4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate has a molecular weight of 1350.29 g/mol, XLogP of -9.54, 30 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 6-[5-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-6-oxohexanoate is sourced from PubChem (CID 88908364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).