11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide

C31H57NO9 — CID 174181467

About 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide

11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide (PubChem CID 174181467) has the molecular formula C31H57NO9 and a molecular weight of 587.80 g/mol. Its IUPAC name is 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide.

Molecular Properties

• Compound Name: 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide
• PubChem CID: 174181467
• Molecular Formula: C31H57NO9
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.40
• IUPAC Name: 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide
• SMILES: CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC12CCC(CC1)CC2
• InChI: InChI=1S/C31H57NO9/c1-2-23(34)26(36)22(20-40-30-29(39)28(38)27(37)24(19-33)41-30)32-25(35)11-9-7-5-3-4-6-8-10-15-31-16-12-21(13-17-31)14-18-31/h21-24,26-30,33-34,36-39H,2-20H2,1H3,(H,32,35)/t21?,22-,23+,24?,26-,27?,28?,29?,30?,31?/m0/s1
• InChIKey: WCHOHALIAKAATC-GFAGGCIDSA-N
• XLogP: 2.29
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	2.29
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 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide?

The IUPAC name of 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide (CID 174181467) is 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide.

What is the SMILES notation for 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide?

The canonical SMILES for 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide is CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC12CCC(CC1)CC2.

What is the InChIKey of 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide?

The InChIKey is WCHOHALIAKAATC-GFAGGCIDSA-N. The full InChI is InChI=1S/C31H57NO9/c1-2-23(34)26(36)22(20-40-30-29(39)28(38)27(37)24(19-33)41-30)32-25(35)11-9-7-5-3-4-6-8-10-15-31-16-12-21(13-17-31)14-18-31/h21-24,26-30,33-34,36-39H,2-20H2,1H3,(H,32,35)/t21?,22-,23+,24?,26-,27?,28?,29?,30?,31?/m0/s1.

What are the key properties of 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide?

11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide has a molecular weight of 587.80 g/mol, XLogP of 2.29, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-bicyclo[2.2.2]octanyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]undecanamide is sourced from PubChem (CID 174181467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).