N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide

C40H79NO9 — CID 163115479

About N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide (PubChem CID 163115479) has the molecular formula C40H79NO9 and a molecular weight of 718.07 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide
• PubChem CID: 163115479
• Molecular Formula: C40H79NO9
• Molecular Weight: 718.07 g/mol
• Exact Mass: 717.58
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(44)41-32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)36(45)33(43)27-24-21-18-15-13-14-17-20-23-26-31(2)3/h31-34,36-40,42-43,45-48H,4-30H2,1-3H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40+/m0/s1
• InChIKey: XSVQJLIQTIODBB-DKNNNPNVSA-N
• XLogP: 6.44
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.07
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide (CID 163115479) is N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)C.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide?

The InChIKey is XSVQJLIQTIODBB-DKNNNPNVSA-N. The full InChI is InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(44)41-32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)36(45)33(43)27-24-21-18-15-13-14-17-20-23-26-31(2)3/h31-34,36-40,42-43,45-48H,4-30H2,1-3H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40+/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide has a molecular weight of 718.07 g/mol, XLogP of 6.44, 33 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide is sourced from PubChem (CID 163115479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).