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

C60H120N2O9 — CID 139250666

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

11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide (PubChem CID 139250666) has the molecular formula C60H120N2O9 and a molecular weight of 1013.62 g/mol. Its IUPAC name is 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide.

Molecular Properties

• Compound Name: 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide
• PubChem CID: 139250666
• Molecular Formula: C60H120N2O9
• Molecular Weight: 1013.62 g/mol
• Exact Mass: 1012.90
• IUPAC Name: 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide
• SMILES: CCCCCCCCCCCCCCC[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)CCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C60H120N2O9/c1-4-7-10-13-16-19-22-23-24-25-30-35-40-45-53(64)56(66)52(51-70-60-59(69)58(68)57(67)54(50-63)71-60)61-55(65)46-41-36-31-26-29-34-39-44-49-62(47-42-37-32-27-20-17-14-11-8-5-2)48-43-38-33-28-21-18-15-12-9-6-3/h52-54,56-60,63-64,66-69H,4-51H2,1-3H3,(H,61,65)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1
• InChIKey: IHOLRTNHGOWVFR-DBQLOCGYSA-N
• XLogP: 13.15
• TPSA: 172.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.62
LogP ≤ 5	13.15
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 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide?

The IUPAC name of 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide (CID 139250666) is 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide.

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

The canonical SMILES for 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide is CCCCCCCCCCCCCCC[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)CCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.

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

The InChIKey is IHOLRTNHGOWVFR-DBQLOCGYSA-N. The full InChI is InChI=1S/C60H120N2O9/c1-4-7-10-13-16-19-22-23-24-25-30-35-40-45-53(64)56(66)52(51-70-60-59(69)58(68)57(67)54(50-63)71-60)61-55(65)46-41-36-31-26-29-34-39-44-49-62(47-42-37-32-27-20-17-14-11-8-5-2)48-43-38-33-28-21-18-15-12-9-6-3/h52-54,56-60,63-64,66-69H,4-51H2,1-3H3,(H,61,65)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1.

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

11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide has a molecular weight of 1013.62 g/mol, XLogP of 13.15, 54 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide is sourced from PubChem (CID 139250666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).