N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide

C39H69N3O8 — CID 172946493

About N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide

N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide (PubChem CID 172946493) has the molecular formula C39H69N3O8 and a molecular weight of 707.99 g/mol. Its IUPAC name is N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide.

Molecular Properties

• Compound Name: N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide
• PubChem CID: 172946493
• Molecular Formula: C39H69N3O8
• Molecular Weight: 707.99 g/mol
• Exact Mass: 707.51
• IUPAC Name: N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide
• SMILES: C#CCCCC1(CCCCCCCCC(=O)N[C@H](CO[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)/C=C/CCCCCCCCCCCCC)N=N1
• InChI: InChI=1S/C39H69N3O8/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-25-32(44)31(30-49-38-37(48)36(47)35(46)33(29-43)50-38)40-34(45)26-22-19-16-17-20-24-28-39(41-42-39)27-23-6-4-2/h2,21,25,31-33,35-38,43-44,46-48H,3,5-20,22-24,26-30H2,1H3,(H,40,45)/b25-21+/t31-,32+,33?,35-,36?,37+,38-/m1/s1
• InChIKey: GQEQPMYLTJEVQU-WZNCYSACSA-N
• XLogP: 5.99
• TPSA: 173.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.99
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide?

The IUPAC name of N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide (CID 172946493) is N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide.

What is the SMILES notation for N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide?

The canonical SMILES for N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide is C#CCCCC1(CCCCCCCCC(=O)N[C@H](CO[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)/C=C/CCCCCCCCCCCCC)N=N1.

What is the InChIKey of N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide?

The InChIKey is GQEQPMYLTJEVQU-WZNCYSACSA-N. The full InChI is InChI=1S/C39H69N3O8/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-25-32(44)31(30-49-38-37(48)36(47)35(46)33(29-43)50-38)40-34(45)26-22-19-16-17-20-24-28-39(41-42-39)27-23-6-4-2/h2,21,25,31-33,35-38,43-44,46-48H,3,5-20,22-24,26-30H2,1H3,(H,40,45)/b25-21+/t31-,32+,33?,35-,36?,37+,38-/m1/s1.

What are the key properties of N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide?

N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide has a molecular weight of 707.99 g/mol, XLogP of 5.99, 31 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2R,3S)-3-hydroxy-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide is sourced from PubChem (CID 172946493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).