2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide

C18H36N2O7 — CID 141113309

About 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide

2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide (PubChem CID 141113309) has the molecular formula C18H36N2O7 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide.

Molecular Properties

• Compound Name: 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide
• PubChem CID: 141113309
• Molecular Formula: C18H36N2O7
• Molecular Weight: 392.49 g/mol
• Exact Mass: 392.25
• IUPAC Name: 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide
• SMILES: CCCCCCCCCCC(C(N)=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(N)O
• InChI: InChI=1S/C18H36N2O7/c1-2-3-4-5-6-7-8-9-10-12(16(19)24)17(25)15(23)14(22)13(11-21)27-18(17,20)26/h12-15,21-23,25-26H,2-11,20H2,1H3,(H2,19,24)/t12?,13-,14-,15+,17-,18?/m1/s1
• InChIKey: IKLNHZKRYUARSX-GJTFRHMJSA-N
• XLogP: -0.93
• TPSA: 179.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.49
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide?

The IUPAC name of 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide (CID 141113309) is 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide.

What is the SMILES notation for 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide?

The canonical SMILES for 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide is CCCCCCCCCCC(C(N)=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(N)O.

What is the InChIKey of 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide?

The InChIKey is IKLNHZKRYUARSX-GJTFRHMJSA-N. The full InChI is InChI=1S/C18H36N2O7/c1-2-3-4-5-6-7-8-9-10-12(16(19)24)17(25)15(23)14(22)13(11-21)27-18(17,20)26/h12-15,21-23,25-26H,2-11,20H2,1H3,(H2,19,24)/t12?,13-,14-,15+,17-,18?/m1/s1.

What are the key properties of 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide?

2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide has a molecular weight of 392.49 g/mol, XLogP of -0.93, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide is sourced from PubChem (CID 141113309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).