(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide

C43H81NO9 — CID 101026103

About (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide (PubChem CID 101026103) 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,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide
• PubChem CID: 101026103
• Molecular Formula: C43H81NO9
• Molecular Weight: 756.12 g/mol
• Exact Mass: 755.59
• IUPAC Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide
• SMILES: CCCCCCCCC/C=C(\C)CC/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)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-26-29-34(3)28-24-22-20-13-11-9-7-5-2/h27-28,30,35-41,43,45-50H,4-26,29,31-33H2,1-3H3,(H,44,51)/b30-27+,34-28+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
• InChIKey: LZJNIHKAPGYOTM-PYJOEYHKSA-N
• XLogP: 7.30
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• 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,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide?

The IUPAC name of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide (CID 101026103) is (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide.

What is the SMILES notation for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide?

The canonical SMILES for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide is CCCCCCCCC/C=C(\C)CC/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)CCCCCCCCCCCCCCCC.

What is the InChIKey of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide?

The InChIKey is LZJNIHKAPGYOTM-PYJOEYHKSA-N. The full InChI is InChI=1S/C43H81NO9/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-26-29-34(3)28-24-22-20-13-11-9-7-5-2/h27-28,30,35-41,43,45-50H,4-26,29,31-33H2,1-3H3,(H,44,51)/b30-27+,34-28+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1.

What are the key properties of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide?

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide has a molecular weight of 756.12 g/mol, XLogP of 7.30, 34 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,8E)-3-hydroxy-8-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide is sourced from PubChem (CID 101026103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).