(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide

C66H129NO10 — CID 138306924

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide (PubChem CID 138306924) has the molecular formula C66H129NO10 and a molecular weight of 1096.75 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide
• PubChem CID: 138306924
• Molecular Formula: C66H129NO10
• Molecular Weight: 1096.75 g/mol
• Exact Mass: 1095.96
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H129NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-59(70)65(75)67-57(56-76-66-64(74)63(73)62(72)60(55-68)77-66)61(71)58(69)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h26-27,57-64,66,68-74H,3-25,28-56H2,1-2H3,(H,67,75)/b27-26-
• InChIKey: YOOYXWKUFZYSLA-RQZHXJHFSA-N
• XLogP: 15.47
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 59
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.75
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	8
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 (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide (CID 138306924) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide?

The InChIKey is YOOYXWKUFZYSLA-RQZHXJHFSA-N. The full InChI is InChI=1S/C66H129NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-59(70)65(75)67-57(56-76-66-64(74)63(73)62(72)60(55-68)77-66)61(71)58(69)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h26-27,57-64,66,68-74H,3-25,28-56H2,1-2H3,(H,67,75)/b27-26-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide has a molecular weight of 1096.75 g/mol, XLogP of 15.47, 59 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxyhexatriacont-21-enamide is sourced from PubChem (CID 138306924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).