(11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide

C35H65NO8 — CID 45272337

About (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide

(11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide (PubChem CID 45272337) has the molecular formula C35H65NO8 and a molecular weight of 627.90 g/mol. Its IUPAC name is (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide
• PubChem CID: 45272337
• Molecular Formula: C35H65NO8
• Molecular Weight: 627.90 g/mol
• Exact Mass: 627.47
• IUPAC Name: (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCC
• InChI: InChI=1S/C35H65NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-31(39)36-28(29(38)24-22-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h10-11,13-14,28-30,32-35,37-38,40-42H,3-9,12,15-27H2,1-2H3,(H,36,39)/b11-10-,14-13-/t28-,29+,30+,32-,33-,34+,35-/m0/s1
• InChIKey: NLSJGBUPWXJVIN-GJPYPTPESA-N
• XLogP: 5.21
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.90
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide (CID 45272337) is (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide?

The InChIKey is NLSJGBUPWXJVIN-GJPYPTPESA-N. The full InChI is InChI=1S/C35H65NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-31(39)36-28(29(38)24-22-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h10-11,13-14,28-30,32-35,37-38,40-42H,3-9,12,15-27H2,1-2H3,(H,36,39)/b11-10-,14-13-/t28-,29+,30+,32-,33-,34+,35-/m0/s1.

What are the key properties of (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide?

(11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide has a molecular weight of 627.90 g/mol, XLogP of 5.21, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 45272337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).