2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide

C22H40N2O16 — CID 67796882

About 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide

2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide (PubChem CID 67796882) has the molecular formula C22H40N2O16 and a molecular weight of 588.56 g/mol. Its IUPAC name is 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide
• PubChem CID: 67796882
• Molecular Formula: C22H40N2O16
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide
• SMILES: CN(C)CNC(=O)CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H40N2O16/c1-24(2)6-23-10(27)3-7-11(28)12(29)16(33)21(37-7)40-19-9(5-26)38-22(17(34)14(19)31)39-18-8(4-25)36-20(35)15(32)13(18)30/h7-9,11-22,25-26,28-35H,3-6H2,1-2H3,(H,23,27)/t7?,8?,9?,11-,12+,13-,14-,15?,16?,17?,18-,19-,20?,21+,22+/m1/s1
• InChIKey: RPGSZHLCFSBBEI-BJKRJTKVSA-N
• XLogP: -7.54
• TPSA: 280.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	-7.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide?

The IUPAC name of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide (CID 67796882) is 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide.

What is the SMILES notation for 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide?

The canonical SMILES for 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide is CN(C)CNC(=O)CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide?

The InChIKey is RPGSZHLCFSBBEI-BJKRJTKVSA-N. The full InChI is InChI=1S/C22H40N2O16/c1-24(2)6-23-10(27)3-7-11(28)12(29)16(33)21(37-7)40-19-9(5-26)38-22(17(34)14(19)31)39-18-8(4-25)36-20(35)15(32)13(18)30/h7-9,11-22,25-26,28-35H,3-6H2,1-2H3,(H,23,27)/t7?,8?,9?,11-,12+,13-,14-,15?,16?,17?,18-,19-,20?,21+,22+/m1/s1.

What are the key properties of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide?

2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide has a molecular weight of 588.56 g/mol, XLogP of -7.54, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide is sourced from PubChem (CID 67796882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).