N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide

C28H53NO10 — CID 174181585

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide (PubChem CID 174181585) has the molecular formula C28H53NO10 and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide
• PubChem CID: 174181585
• Molecular Formula: C28H53NO10
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.37
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide
• SMILES: CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC1CCOCC1
• InChI: InChI=1S/C28H53NO10/c1-2-21(31)24(33)20(18-38-28-27(36)26(35)25(34)22(17-30)39-28)29-23(32)12-10-8-6-4-3-5-7-9-11-19-13-15-37-16-14-19/h19-22,24-28,30-31,33-36H,2-18H2,1H3,(H,29,32)/t20-,21+,22?,24-,25?,26?,27?,28?/m0/s1
• InChIKey: WOKRSOLPWWTQBC-AGLVARIBSA-N
• XLogP: 0.75
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	0.75
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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide (CID 174181585) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide is CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC1CCOCC1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide?

The InChIKey is WOKRSOLPWWTQBC-AGLVARIBSA-N. The full InChI is InChI=1S/C28H53NO10/c1-2-21(31)24(33)20(18-38-28-27(36)26(35)25(34)22(17-30)39-28)29-23(32)12-10-8-6-4-3-5-7-9-11-19-13-15-37-16-14-19/h19-22,24-28,30-31,33-36H,2-18H2,1H3,(H,29,32)/t20-,21+,22?,24-,25?,26?,27?,28?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide has a molecular weight of 563.73 g/mol, XLogP of 0.75, 19 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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-11-(oxan-4-yl)undecanamide is sourced from PubChem (CID 174181585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).