(5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide

C23H44N2O10 — CID 159535873

About (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide

(5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide (PubChem CID 159535873) has the molecular formula C23H44N2O10 and a molecular weight of 508.61 g/mol. Its IUPAC name is (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide
• PubChem CID: 159535873
• Molecular Formula: C23H44N2O10
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.30
• IUPAC Name: (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC
• InChI: InChI=1S/C23H44N2O10/c1-3-4-5-6-7-10-18(29)25-14(19(30)15(27)9-8-11-17(28)24-2)13-34-23-22(33)21(32)20(31)16(12-26)35-23/h14-16,19-23,26-27,30-33H,3-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,15+,16?,19-,20-,21?,22-,23-/m0/s1
• InChIKey: VSCIXUWIRYCTAR-SJYMDNLISA-N
• XLogP: -1.71
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide?

The IUPAC name of (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide (CID 159535873) is (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide.

What is the SMILES notation for (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide?

The canonical SMILES for (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide is CCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC.

What is the InChIKey of (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide?

The InChIKey is VSCIXUWIRYCTAR-SJYMDNLISA-N. The full InChI is InChI=1S/C23H44N2O10/c1-3-4-5-6-7-10-18(29)25-14(19(30)15(27)9-8-11-17(28)24-2)13-34-23-22(33)21(32)20(31)16(12-26)35-23/h14-16,19-23,26-27,30-33H,3-13H2,1-2H3,(H,24,28)(H,25,29)/t14-,15+,16?,19-,20-,21?,22-,23-/m0/s1.

What are the key properties of (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide?

(5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide has a molecular weight of 508.61 g/mol, XLogP of -1.71, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide is sourced from PubChem (CID 159535873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).