(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide

C42H79NO9 — CID 163011649

About (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide (PubChem CID 163011649) has the molecular formula C42H79NO9 and a molecular weight of 742.09 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide
• PubChem CID: 163011649
• Molecular Formula: C42H79NO9
• Molecular Weight: 742.09 g/mol
• Exact Mass: 741.58
• IUPAC Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide
• SMILES: CC(C)CCCCCCC/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)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H79NO9/c1-32(2)26-22-18-14-10-6-5-7-12-16-20-24-28-35(45)34(31-51-42-40(49)39(48)38(47)37(30-44)52-42)43-41(50)36(46)29-25-21-17-13-9-8-11-15-19-23-27-33(3)4/h7,12,24,28,32-40,42,44-49H,5-6,8-11,13-23,25-27,29-31H2,1-4H3,(H,43,50)/b12-7+,28-24+/t34-,35+,36+,37-,38+,39+,40-,42-/m0/s1
• InChIKey: QCSVFRXPPCQHAW-KLPMUXMOSA-N
• XLogP: 6.63
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.09
LogP ≤ 5	6.63
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-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

The IUPAC name of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide (CID 163011649) is (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide.

What is the SMILES notation for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

The canonical SMILES for (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide is CC(C)CCCCCCC/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)CCCCCCCCCCCCC(C)C.

What is the InChIKey of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

The InChIKey is QCSVFRXPPCQHAW-KLPMUXMOSA-N. The full InChI is InChI=1S/C42H79NO9/c1-32(2)26-22-18-14-10-6-5-7-12-16-20-24-28-35(45)34(31-51-42-40(49)39(48)38(47)37(30-44)52-42)43-41(50)36(46)29-25-21-17-13-9-8-11-15-19-23-27-33(3)4/h7,12,24,28,32-40,42,44-49H,5-6,8-11,13-23,25-27,29-31H2,1-4H3,(H,43,50)/b12-7+,28-24+/t34-,35+,36+,37-,38+,39+,40-,42-/m0/s1.

What are the key properties of (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide has a molecular weight of 742.09 g/mol, XLogP of 6.63, 32 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-17-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide is sourced from PubChem (CID 163011649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).