[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

C31H53NO22 — CID 122526998

About [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (PubChem CID 122526998) has the molecular formula C31H53NO22 and a molecular weight of 791.75 g/mol. Its IUPAC name is [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
• PubChem CID: 122526998
• Molecular Formula: C31H53NO22
• Molecular Weight: 791.75 g/mol
• Exact Mass: 791.31
• IUPAC Name: [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
• SMILES: CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)C(O)CO)O3)[C@H](O)[C@H](O)C2O)C(CO)O[C@H]1OC1[C@@H](O)[C@H](O)C(CO)O[C@@H]1C
• InChI: InChI=1S/C31H53NO22/c1-10-13(38)4-31(48-9-36,54-26(10)19(40)14(39)5-33)47-8-17-21(42)23(44)25(46)30(51-17)53-28-16(7-35)50-29(18(22(28)43)32-12(3)37)52-27-11(2)49-15(6-34)20(41)24(27)45/h9-11,13-30,33-35,38-46H,4-8H2,1-3H3,(H,32,37)/t10-,11-,13-,14?,15?,16?,17?,18?,19-,20-,21+,22?,23+,24+,25?,26?,27?,28-,29+,30+,31+/m1/s1
• InChIKey: YSFCQLXZEAEGRQ-CWKSMMRWSA-N
• XLogP: -8.01
• TPSA: 362.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.75
LogP ≤ 5	-8.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The IUPAC name of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (CID 122526998) is [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

What is the SMILES notation for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The canonical SMILES for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)C(O)CO)O3)[C@H](O)[C@H](O)C2O)C(CO)O[C@H]1OC1[C@@H](O)[C@H](O)C(CO)O[C@@H]1C.

What is the InChIKey of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The InChIKey is YSFCQLXZEAEGRQ-CWKSMMRWSA-N. The full InChI is InChI=1S/C31H53NO22/c1-10-13(38)4-31(48-9-36,54-26(10)19(40)14(39)5-33)47-8-17-21(42)23(44)25(46)30(51-17)53-28-16(7-35)50-29(18(22(28)43)32-12(3)37)52-27-11(2)49-15(6-34)20(41)24(27)45/h9-11,13-30,33-35,38-46H,4-8H2,1-3H3,(H,32,37)/t10-,11-,13-,14?,15?,16?,17?,18?,19-,20-,21+,22?,23+,24+,25?,26?,27?,28-,29+,30+,31+/m1/s1.

What are the key properties of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate has a molecular weight of 791.75 g/mol, XLogP of -8.01, 15 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,6S)-5-acetamido-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is sourced from PubChem (CID 122526998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).