[(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate

C30H49N3O23 — CID 118298716

About [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate

[(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate (PubChem CID 118298716) has the molecular formula C30H49N3O23 and a molecular weight of 819.72 g/mol. Its IUPAC name is [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate.

Molecular Properties

• Compound Name: [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate
• PubChem CID: 118298716
• Molecular Formula: C30H49N3O23
• Molecular Weight: 819.72 g/mol
• Exact Mass: 819.28
• IUPAC Name: [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate
• SMILES: CC(=O)NC1[C@@H](O[C@@H]2C(OC=O)O[C@@H](O[C@@H]3C(CO)O[C@H](O[C@@H]4C(OC=O)O[C@@H](OCCN)C(O)C4O)C(NC(C)=O)[C@H]3O)C(O)C2O)OC(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H49N3O23/c1-9(38)32-13-16(41)15(40)11(5-34)50-25(13)53-24-19(44)21(46)28(56-30(24)49-8-37)52-22-12(6-35)51-26(14(17(22)42)33-10(2)39)54-23-18(43)20(45)27(47-4-3-31)55-29(23)48-7-36/h7-8,11-30,34-35,40-46H,3-6,31H2,1-2H3,(H,32,38)(H,33,39)/t11?,12?,13?,14?,15-,16-,17-,18?,19?,20?,21?,22-,23+,24+,25-,26-,27-,28-,29?,30?/m1/s1
• InChIKey: HRVXAOMVPSQOIK-YFXGGDPESA-N
• XLogP: -9.20
• TPSA: 392.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.72
LogP ≤ 5	-9.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate?

The IUPAC name of [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate (CID 118298716) is [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate.

What is the SMILES notation for [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate?

The canonical SMILES for [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate is CC(=O)NC1[C@@H](O[C@@H]2C(OC=O)O[C@@H](O[C@@H]3C(CO)O[C@H](O[C@@H]4C(OC=O)O[C@@H](OCCN)C(O)C4O)C(NC(C)=O)[C@H]3O)C(O)C2O)OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate?

The InChIKey is HRVXAOMVPSQOIK-YFXGGDPESA-N. The full InChI is InChI=1S/C30H49N3O23/c1-9(38)32-13-16(41)15(40)11(5-34)50-25(13)53-24-19(44)21(46)28(56-30(24)49-8-37)52-22-12(6-35)51-26(14(17(22)42)33-10(2)39)54-23-18(43)20(45)27(47-4-3-31)55-29(23)48-7-36/h7-8,11-30,34-35,40-46H,3-6,31H2,1-2H3,(H,32,38)(H,33,39)/t11?,12?,13?,14?,15-,16-,17-,18?,19?,20?,21?,22-,23+,24+,25-,26-,27-,28-,29?,30?/m1/s1.

What are the key properties of [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate?

[(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate has a molecular weight of 819.72 g/mol, XLogP of -9.20, 17 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6R)-3-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(2-aminoethoxy)-4,5-dihydroxyoxan-2-yl] formate is sourced from PubChem (CID 118298716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).