(2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C27H45NO23 — CID 91851170

About (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 91851170) has the molecular formula C27H45NO23 and a molecular weight of 751.64 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 91851170
• Molecular Formula: C27H45NO23
• Molecular Weight: 751.64 g/mol
• Exact Mass: 751.24
• IUPAC Name: (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)O[C@@H]2C(=O)O)O[C@H](CO[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H45NO23/c1-5(31)28-9-12(35)11(34)8(4-45-26-16(39)14(37)15(38)19(49-26)6(32)2-29)47-25(9)50-20-18(41)21(24(44)48-22(20)23(42)43)51-27-17(40)13(36)10(33)7(3-30)46-27/h6-22,24-27,29-30,32-41,44H,2-4H2,1H3,(H,28,31)(H,42,43)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18+,19-,20-,21-,22+,24+,25+,26+,27-/m1/s1
• InChIKey: OOFJLUWVVHVKBJ-ORDOQBNJSA-N
• XLogP: -10.15
• TPSA: 394.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.64
LogP ≤ 5	-10.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 91851170) is (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)O[C@@H]2C(=O)O)O[C@H](CO[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is OOFJLUWVVHVKBJ-ORDOQBNJSA-N. The full InChI is InChI=1S/C27H45NO23/c1-5(31)28-9-12(35)11(34)8(4-45-26-16(39)14(37)15(38)19(49-26)6(32)2-29)47-25(9)50-20-18(41)21(24(44)48-22(20)23(42)43)51-27-17(40)13(36)10(33)7(3-30)46-27/h6-22,24-27,29-30,32-41,44H,2-4H2,1H3,(H,28,31)(H,42,43)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18+,19-,20-,21-,22+,24+,25+,26+,27-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 751.64 g/mol, XLogP of -10.15, 12 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91851170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).