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

C36H57N3O29 — CID 118301541

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

[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate (PubChem CID 118301541) has the molecular formula C36H57N3O29 and a molecular weight of 995.84 g/mol. Its IUPAC name is [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate.

Molecular Properties

• Compound Name: [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate
• PubChem CID: 118301541
• Molecular Formula: C36H57N3O29
• Molecular Weight: 995.84 g/mol
• Exact Mass: 995.31
• IUPAC Name: [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate
• SMILES: CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(OC=O)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@@H]1O[C@@H]1C(OC=O)O[C@@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(OC=O)O[C@@H](OCCN)[C@@H](O)C3O)[C@@H](NC(C)=O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/C36H57N3O29/c1-10(45)38-14-16(47)25(62-33-22(53)18(49)21(52)32(66-33)57-7-42)12(5-40)60-30(14)65-28-20(51)24(55)34(68-36(28)59-9-44)63-26-13(6-41)61-29(15(17(26)48)39-11(2)46)64-27-19(50)23(54)31(56-4-3-37)67-35(27)58-8-43/h7-9,12-36,40-41,47-55H,3-6,37H2,1-2H3,(H,38,45)(H,39,46)/t12?,13?,14-,15-,16?,17?,18?,19?,20?,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32?,33+,34+,35?,36?/m0/s1
• InChIKey: AZUQZEVYCFLBTB-GWLGDTGDSA-N
• XLogP: -11.24
• TPSA: 477.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.84
LogP ≤ 5	-11.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate (CID 118301541) is [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate.

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

The canonical SMILES for [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate is CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(OC=O)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@@H]1O[C@@H]1C(OC=O)O[C@@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(OC=O)O[C@@H](OCCN)[C@@H](O)C3O)[C@@H](NC(C)=O)C2O)[C@@H](O)C1O.

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

The InChIKey is AZUQZEVYCFLBTB-GWLGDTGDSA-N. The full InChI is InChI=1S/C36H57N3O29/c1-10(45)38-14-16(47)25(62-33-22(53)18(49)21(52)32(66-33)57-7-42)12(5-40)60-30(14)65-28-20(51)24(55)34(68-36(28)59-9-44)63-26-13(6-41)61-29(15(17(26)48)39-11(2)46)64-27-19(50)23(54)31(56-4-3-37)67-35(27)58-8-43/h7-9,12-36,40-41,47-55H,3-6,37H2,1-2H3,(H,38,45)(H,39,46)/t12?,13?,14-,15-,16?,17?,18?,19?,20?,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32?,33+,34+,35?,36?/m0/s1.

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

[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate has a molecular weight of 995.84 g/mol, XLogP of -11.24, 21 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-6-[(3S,5S,6R)-6-(2-aminoethoxy)-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-formyloxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl] formate is sourced from PubChem (CID 118301541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).