(Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide

C42H81NO5 — CID 70443721

About (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide

(Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide (PubChem CID 70443721) has the molecular formula C42H81NO5 and a molecular weight of 680.11 g/mol. Its IUPAC name is (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide
• PubChem CID: 70443721
• Molecular Formula: C42H81NO5
• Molecular Weight: 680.11 g/mol
• Exact Mass: 679.61
• IUPAC Name: (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)C1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(42-41(47)40(46)39(45)37(3)48-42)38(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,37,39-42,45-47H,4-18,20,22-36H2,1-3H3/b21-19-/t37-,39+,40+,41-,42?/m1/s1
• InChIKey: WPOSFZPVVZOQAM-AZBAKGPDSA-N
• XLogP: 10.94
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.11
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide (CID 70443721) is (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)C1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide?

The InChIKey is WPOSFZPVVZOQAM-AZBAKGPDSA-N. The full InChI is InChI=1S/C42H81NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(42-41(47)40(46)39(45)37(3)48-42)38(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,37,39-42,45-47H,4-18,20,22-36H2,1-3H3/b21-19-/t37-,39+,40+,41-,42?/m1/s1.

What are the key properties of (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide?

(Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide has a molecular weight of 680.11 g/mol, XLogP of 10.94, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide is sourced from PubChem (CID 70443721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).