(2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C31H52N2O22 — CID 70870539

About (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 70870539) has the molecular formula C31H52N2O22 and a molecular weight of 804.75 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 70870539
• Molecular Formula: C31H52N2O22
• Molecular Weight: 804.75 g/mol
• Exact Mass: 804.30
• IUPAC Name: (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C[C@H](O)CO)O3)C2O)C(CO)O[C@H]1O
• InChI: InChI=1S/C31H52N2O22/c1-9-19(41)21(43)22(44)28(49-9)53-25-18(33-11(3)38)27(46)50-16(8-36)24(25)52-29-23(45)26(20(42)15(7-35)51-29)55-31(30(47)48)5-13(40)17(32-10(2)37)14(54-31)4-12(39)6-34/h9,12-29,34-36,39-46H,4-8H2,1-3H3,(H,32,37)(H,33,38)(H,47,48)/t9?,12-,13?,14?,15?,16?,17+,18?,19+,20-,21?,22?,23?,24+,25?,26?,27+,28-,29-,31-/m0/s1
• InChIKey: URQVKHLRKRYQKO-YWLOUGGHSA-N
• XLogP: -8.20
• TPSA: 382.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.75
LogP ≤ 5	-8.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 70870539) is (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

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

What is the InChIKey of (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is URQVKHLRKRYQKO-YWLOUGGHSA-N. The full InChI is InChI=1S/C31H52N2O22/c1-9-19(41)21(43)22(44)28(49-9)53-25-18(33-11(3)38)27(46)50-16(8-36)24(25)52-29-23(45)26(20(42)15(7-35)51-29)55-31(30(47)48)5-13(40)17(32-10(2)37)14(54-31)4-12(39)6-34/h9,12-29,34-36,39-46H,4-8H2,1-3H3,(H,32,37)(H,33,38)(H,47,48)/t9?,12-,13?,14?,15?,16?,17+,18?,19+,20-,21?,22?,23?,24+,25?,26?,27+,28-,29-,31-/m0/s1.

What are the key properties of (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 804.75 g/mol, XLogP of -8.20, 14 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-2-[(2S,5S)-2-[(3S,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 70870539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).