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

C33H57NO10 — CID 23726836

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide (PubChem CID 23726836) has the molecular formula C33H57NO10 and a molecular weight of 627.82 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide
• PubChem CID: 23726836
• Molecular Formula: C33H57NO10
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.40
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(OC)c1ccccc1
• InChI: InChI=1S/C33H57NO10/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-25(36)27(37)24(34-32(41)31(42-2)23-18-15-14-16-19-23)22-43-33-30(40)29(39)28(38)26(21-35)44-33/h14-16,18-19,24-31,33,35-40H,3-13,17,20-22H2,1-2H3,(H,34,41)/t24-,25+,26+,27-,28-,29-,30+,31?,33-/m0/s1
• InChIKey: JOUPNYQQEJDBRU-FAMWAHTRSA-N
• XLogP: 2.49
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	7
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 N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide (CID 23726836) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(OC)c1ccccc1.

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

The InChIKey is JOUPNYQQEJDBRU-FAMWAHTRSA-N. The full InChI is InChI=1S/C33H57NO10/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-25(36)27(37)24(34-32(41)31(42-2)23-18-15-14-16-19-23)22-43-33-30(40)29(39)28(38)26(21-35)44-33/h14-16,18-19,24-31,33,35-40H,3-13,17,20-22H2,1-2H3,(H,34,41)/t24-,25+,26+,27-,28-,29-,30+,31?,33-/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide has a molecular weight of 627.82 g/mol, XLogP of 2.49, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 23726836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).