(2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid

C20H28N2O15 — CID 56927893

About (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid (PubChem CID 56927893) has the molecular formula C20H28N2O15 and a molecular weight of 536.44 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
• PubChem CID: 56927893
• Molecular Formula: C20H28N2O15
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.15
• IUPAC Name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](C(=O)O)O[C@@H]1O
• InChI: InChI=1S/C20H28N2O15/c1-5(23)21-9-13(34-8(4)26)15(16(18(30)31)35-19(9)32)37-20-10(22-6(2)24)12(33-7(3)25)11(27)14(36-20)17(28)29/h9-16,19-20,27,32H,1-4H3,(H,21,23)(H,22,24)(H,28,29)(H,30,31)/t9-,10-,11-,12-,13-,14+,15-,16+,19+,20-/m1/s1
• InChIKey: ZKHOBQRRCAJVAX-DZGFSUOXSA-N
• XLogP: -3.78
• TPSA: 253.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid (CID 56927893) is (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](C(=O)O)O[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid?

The InChIKey is ZKHOBQRRCAJVAX-DZGFSUOXSA-N. The full InChI is InChI=1S/C20H28N2O15/c1-5(23)21-9-13(34-8(4)26)15(16(18(30)31)35-19(9)32)37-20-10(22-6(2)24)12(33-7(3)25)11(27)14(36-20)17(28)29/h9-16,19-20,27,32H,1-4H3,(H,21,23)(H,22,24)(H,28,29)(H,30,31)/t9-,10-,11-,12-,13-,14+,15-,16+,19+,20-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid?

(2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid has a molecular weight of 536.44 g/mol, XLogP of -3.78, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 56927893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).