(2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C37H61N3O26 — CID 88948173

About (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 88948173) has the molecular formula C37H61N3O26 and a molecular weight of 963.89 g/mol. Its IUPAC name is (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 88948173
• Molecular Formula: C37H61N3O26
• Molecular Weight: 963.89 g/mol
• Exact Mass: 963.35
• IUPAC Name: (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H](O)C(CO[C@]2(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1C
• InChI: InChI=1S/C37H61N3O26/c1-11-21(38-12(2)44)29(27(54)20(61-11)10-60-36(34(56)57)5-15(47)22(39-13(3)45)30(64-36)24(51)17(49)7-41)63-33-28(55)32(26(53)19(9-43)62-33)66-37(35(58)59)6-16(48)23(40-14(4)46)31(65-37)25(52)18(50)8-42/h11,15-33,41-43,47-55H,5-10H2,1-4H3,(H,38,44)(H,39,45)(H,40,46)(H,56,57)(H,58,59)/t11-,15?,16?,17-,18-,19?,20?,21?,22-,23-,24-,25-,26+,27+,28?,29?,30?,31?,32?,33+,36-,37+/m1/s1
• InChIKey: YRVVBPDLOTUBSY-ULXZEHQJSA-N
• XLogP: -9.84
• TPSA: 469.27 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.89
LogP ≤ 5	-9.84
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 88948173) is (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H](O)C(CO[C@]2(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1C.

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

The InChIKey is YRVVBPDLOTUBSY-ULXZEHQJSA-N. The full InChI is InChI=1S/C37H61N3O26/c1-11-21(38-12(2)44)29(27(54)20(61-11)10-60-36(34(56)57)5-15(47)22(39-13(3)45)30(64-36)24(51)17(49)7-41)63-33-28(55)32(26(53)19(9-43)62-33)66-37(35(58)59)6-16(48)23(40-14(4)46)31(65-37)25(52)18(50)8-42/h11,15-33,41-43,47-55H,5-10H2,1-4H3,(H,38,44)(H,39,45)(H,40,46)(H,56,57)(H,58,59)/t11-,15?,16?,17-,18-,19?,20?,21?,22-,23-,24-,25-,26+,27+,28?,29?,30?,31?,32?,33+,36-,37+/m1/s1.

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

(2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 963.89 g/mol, XLogP of -9.84, 19 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-acetamido-2-[[(3R,6R)-5-acetamido-4-[(2R,5S)-4-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 88948173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).