(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide

C72H135NO8 — CID 138256697

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide (PubChem CID 138256697) has the molecular formula C72H135NO8 and a molecular weight of 1142.87 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide
• PubChem CID: 138256697
• Molecular Formula: C72H135NO8
• Molecular Weight: 1142.87 g/mol
• Exact Mass: 1142.02
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H135NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-68(76)73-65(64-80-72-71(79)70(78)69(77)67(63-74)81-72)66(75)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,43,45,51,53,59,61,65-67,69-72,74-75,77-79H,3-29,32-42,44,46-50,52,54-58,60,62-64H2,1-2H3,(H,73,76)/b31-30-,45-43+,53-51+,61-59+
• InChIKey: RVJCMHYORYAMGE-AVJKUHKBSA-N
• XLogP: 19.20
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.87
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide (CID 138256697) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide is CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

The InChIKey is RVJCMHYORYAMGE-AVJKUHKBSA-N. The full InChI is InChI=1S/C72H135NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-68(76)73-65(64-80-72-71(79)70(78)69(77)67(63-74)81-72)66(75)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,43,45,51,53,59,61,65-67,69-72,74-75,77-79H,3-29,32-42,44,46-50,52,54-58,60,62-64H2,1-2H3,(H,73,76)/b31-30-,45-43+,53-51+,61-59+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide has a molecular weight of 1142.87 g/mol, XLogP of 19.20, 62 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]octatriacont-21-enamide is sourced from PubChem (CID 138256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).