N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide

C40H79NO8 — CID 134755727

About N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide

N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide (PubChem CID 134755727) has the molecular formula C40H79NO8 and a molecular weight of 702.07 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide
• PubChem CID: 134755727
• Molecular Formula: C40H79NO8
• Molecular Weight: 702.07 g/mol
• Exact Mass: 701.58
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide
• SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(44)41-33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)34(43)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35-,37-,38?,39?,40-/m0/s1
• InChIKey: ONBXCEQMDYEDFN-KJWQZARJSA-N
• XLogP: 7.61
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.07
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide (CID 134755727) is N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide is CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is ONBXCEQMDYEDFN-KJWQZARJSA-N. The full InChI is InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(44)41-33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)34(43)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35-,37-,38?,39?,40-/m0/s1.

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

N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide has a molecular weight of 702.07 g/mol, XLogP of 7.61, 34 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide is sourced from PubChem (CID 134755727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).