(2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide

C43H81NO9 — CID 15693322

About (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide

(2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide (PubChem CID 15693322) has the molecular formula C43H81NO9 and a molecular weight of 756.12 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide
• PubChem CID: 15693322
• Molecular Formula: C43H81NO9
• Molecular Weight: 756.12 g/mol
• Exact Mass: 755.59
• IUPAC Name: (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide
• SMILES: CCCCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCC
• InChI: InChI=1S/C43H81NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(46)35(34-52-43-41(50)40(49)39(48)38(33-45)53-43)44-42(51)37(47)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,29,31,35-41,43,45-50H,3-15,18-28,30,32-34H2,1-2H3,(H,44,51)/b17-16-,31-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
• InChIKey: ICZSQCPLHCQYTM-LRAKQQMQSA-N
• XLogP: 7.30
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.12
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide?

The IUPAC name of (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide (CID 15693322) is (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide.

What is the SMILES notation for (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide?

The canonical SMILES for (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide is CCCCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCC.

What is the InChIKey of (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide?

The InChIKey is ICZSQCPLHCQYTM-LRAKQQMQSA-N. The full InChI is InChI=1S/C43H81NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(46)35(34-52-43-41(50)40(49)39(48)38(33-45)53-43)44-42(51)37(47)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,29,31,35-41,43,45-50H,3-15,18-28,30,32-34H2,1-2H3,(H,44,51)/b17-16-,31-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1.

What are the key properties of (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide?

(2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide has a molecular weight of 756.12 g/mol, XLogP of 7.30, 35 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide is sourced from PubChem (CID 15693322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).