[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate

C56H99NO10 — CID 164501602

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate (PubChem CID 164501602) has the molecular formula C56H99NO10 and a molecular weight of 946.40 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate
• PubChem CID: 164501602
• Molecular Formula: C56H99NO10
• Molecular Weight: 946.40 g/mol
• Exact Mass: 945.73
• IUPAC Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate
• SMILES: CC/C=C/C/C=C/CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CC/C=C/C/C=C\CCCCCCCC)C(O)/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C56H99NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,26,29,35,38-39,42,47-50,52-54,56,58-60,62-63H,4-6,8-9,11-15,17-18,20-25,27-28,30-34,36-37,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,19-16+,29-26-,38-35+,42-39+
• InChIKey: ZILMZMMPWXVREX-GOFILNLWSA-N
• XLogP: 11.49
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.40
LogP ≤ 5	11.49
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'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate?

The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate (CID 164501602) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate.

What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate?

The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate is CC/C=C/C/C=C/CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CC/C=C/C/C=C\CCCCCCCC)C(O)/C=C/CCCCCCCCCCCC.

What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate?

The InChIKey is ZILMZMMPWXVREX-GOFILNLWSA-N. The full InChI is InChI=1S/C56H99NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,26,29,35,38-39,42,47-50,52-54,56,58-60,62-63H,4-6,8-9,11-15,17-18,20-25,27-28,30-34,36-37,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,19-16+,29-26-,38-35+,42-39+.

What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate?

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate has a molecular weight of 946.40 g/mol, XLogP of 11.49, 44 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate is sourced from PubChem (CID 164501602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).