(27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide

C65H121NO8 — CID 164504600

About (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide

(27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide (PubChem CID 164504600) has the molecular formula C65H121NO8 and a molecular weight of 1044.68 g/mol. Its IUPAC name is (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide.

Molecular Properties

• Compound Name: (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide
• PubChem CID: 164504600
• Molecular Formula: C65H121NO8
• Molecular Weight: 1044.68 g/mol
• Exact Mass: 1043.91
• IUPAC Name: (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C65H121NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,44,46,52,54,58-60,62-65,67-68,70-72H,3-14,16,18-20,23-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b17-15-,22-21-,46-44+,54-52+
• InChIKey: ZOHLAEYEHRIBEY-JCFKCUSNSA-N
• XLogP: 16.47
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.68
LogP ≤ 5	16.47
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 (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide?

The IUPAC name of (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide (CID 164504600) is (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide.

What is the SMILES notation for (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide?

The canonical SMILES for (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide?

The InChIKey is ZOHLAEYEHRIBEY-JCFKCUSNSA-N. The full InChI is InChI=1S/C65H121NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,44,46,52,54,58-60,62-65,67-68,70-72H,3-14,16,18-20,23-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b17-15-,22-21-,46-44+,54-52+.

What are the key properties of (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide?

(27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide has a molecular weight of 1044.68 g/mol, XLogP of 16.47, 55 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (27Z,30Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8-dien-2-yl]octatriaconta-27,30-dienamide is sourced from PubChem (CID 164504600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).