[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate

C69H117NO10 — CID 164503863

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate (PubChem CID 164503863) has the molecular formula C69H117NO10 and a molecular weight of 1120.69 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate
• PubChem CID: 164503863
• Molecular Formula: C69H117NO10
• Molecular Weight: 1120.69 g/mol
• Exact Mass: 1119.87
• IUPAC Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C69H117NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-51-54-57-64(74)80-67-66(76)65(75)63(58-71)79-69(67)78-59-60(61(72)55-52-49-46-43-40-23-20-17-14-11-8-5-2)70-68(77)62(73)56-53-50-47-44-41-24-21-18-15-12-9-6-3/h9,12,15-16,18-19,21,24-26,28-29,41,44,47,50,52,55,60-63,65-67,69,71-73,75-76H,4-8,10-11,13-14,17,20,22-23,27,30-40,42-43,45-46,48-49,51,53-54,56-59H2,1-3H3,(H,70,77)/b12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,44-41-,50-47+,55-52+
• InChIKey: ZMXPHOCAUPDZHI-RENJGUCYSA-N
• XLogP: 15.67
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.69
LogP ≤ 5	15.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate?

The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate (CID 164503863) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate.

What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate?

The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate is CC/C=C/C=C/C=C\C=C/C=C/CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCC.

What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate?

The InChIKey is ZMXPHOCAUPDZHI-RENJGUCYSA-N. The full InChI is InChI=1S/C69H117NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-51-54-57-64(74)80-67-66(76)65(75)63(58-71)79-69(67)78-59-60(61(72)55-52-49-46-43-40-23-20-17-14-11-8-5-2)70-68(77)62(73)56-53-50-47-44-41-24-21-18-15-12-9-6-3/h9,12,15-16,18-19,21,24-26,28-29,41,44,47,50,52,55,60-63,65-67,69,71-73,75-76H,4-8,10-11,13-14,17,20,22-23,27,30-40,42-43,45-46,48-49,51,53-54,56-59H2,1-3H3,(H,70,77)/b12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,44-41-,50-47+,55-52+.

What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate?

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate has a molecular weight of 1120.69 g/mol, XLogP of 15.67, 53 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-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate is sourced from PubChem (CID 164503863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).