(2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

C26H47NO16 — CID 174010324

About (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 174010324) has the molecular formula C26H47NO16 and a molecular weight of 629.65 g/mol. Its IUPAC name is (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 174010324
• Molecular Formula: C26H47NO16
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.29
• IUPAC Name: (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O[C@H](C)COC(C(C)C)[C@@H](O)CO[C@]2(C(=O)O)CC(O)C(O)[C@@H](C[C@H](O)CO)O2)OC(CO)C(O)C1O
• InChI: InChI=1S/C26H47NO16/c1-11(2)23(39-9-12(3)41-24-19(27-13(4)30)22(36)21(35)18(8-29)42-24)16(33)10-40-26(25(37)38)6-15(32)20(34)17(43-26)5-14(31)7-28/h11-12,14-24,28-29,31-36H,5-10H2,1-4H3,(H,27,30)(H,37,38)/t12-,14+,15?,16+,17-,18?,19?,20?,21?,22?,23?,24?,26-/m1/s1
• InChIKey: OYXPZTOTKMQJRN-XKYKHZSKSA-N
• XLogP: -4.21
• TPSA: 274.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 174010324) is (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)NC1C(O[C@H](C)COC(C(C)C)[C@@H](O)CO[C@]2(C(=O)O)CC(O)C(O)[C@@H](C[C@H](O)CO)O2)OC(CO)C(O)C1O.

What is the InChIKey of (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is OYXPZTOTKMQJRN-XKYKHZSKSA-N. The full InChI is InChI=1S/C26H47NO16/c1-11(2)23(39-9-12(3)41-24-19(27-13(4)30)22(36)21(35)18(8-29)42-24)16(33)10-40-26(25(37)38)6-15(32)20(34)17(43-26)5-14(31)7-28/h11-12,14-24,28-29,31-36H,5-10H2,1-4H3,(H,27,30)(H,37,38)/t12-,14+,15?,16+,17-,18?,19?,20?,21?,22?,23?,24?,26-/m1/s1.

What are the key properties of (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 629.65 g/mol, XLogP of -4.21, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-2-[(2S)-3-[(2R)-2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-2-hydroxy-4-methylpentoxy]-6-[(2S)-2,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174010324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).