N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide

C35H69NO9 — CID 56629213

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide (PubChem CID 56629213) has the molecular formula C35H69NO9 and a molecular weight of 647.94 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide
• PubChem CID: 56629213
• Molecular Formula: C35H69NO9
• Molecular Weight: 647.94 g/mol
• Exact Mass: 647.50
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=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)CCCCCCCCCCC
• InChI: InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(39)36-27(26-44-35-34(43)33(42)32(41)29(25-37)45-35)31(40)28(38)23-21-19-17-15-12-10-8-6-4-2/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32+,33-,34+,35-/m0/s1
• InChIKey: GHSVMYMXVIRQJD-YHBJIEQPSA-N
• XLogP: 4.63
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.94
LogP ≤ 5	4.63
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-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide (CID 56629213) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=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)CCCCCCCCCCC.

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

The InChIKey is GHSVMYMXVIRQJD-YHBJIEQPSA-N. The full InChI is InChI=1S/C35H69NO9/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(39)36-27(26-44-35-34(43)33(42)32(41)29(25-37)45-35)31(40)28(38)23-21-19-17-15-12-10-8-6-4-2/h27-29,31-35,37-38,40-43H,3-26H2,1-2H3,(H,36,39)/t27-,28+,29+,31-,32+,33-,34+,35-/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide has a molecular weight of 647.94 g/mol, XLogP of 4.63, 29 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-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide is sourced from PubChem (CID 56629213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).