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

C65H127NO10 — CID 138158926

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

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexatriacont-21-enamide (PubChem CID 138158926) has the molecular formula C65H127NO10 and a molecular weight of 1082.73 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-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]oxytricosan-2-yl]-2-hydroxyhexatriacont-21-enamide
• PubChem CID: 138158926
• Molecular Formula: C65H127NO10
• Molecular Weight: 1082.73 g/mol
• Exact Mass: 1081.95
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-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)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H127NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-58(69)64(74)66-56(55-75-65-63(73)62(72)61(71)59(54-67)76-65)60(70)57(68)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h25-26,56-63,65,67-73H,3-24,27-55H2,1-2H3,(H,66,74)/b26-25-
• InChIKey: GDSBOZATVASPSI-QPLCGJKRSA-N
• XLogP: 15.08
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.73
LogP ≤ 5	15.08
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]oxytricosan-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]oxytricosan-2-yl]-2-hydroxyhexatriacont-21-enamide (CID 138158926) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-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]oxytricosan-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]oxytricosan-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)CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is GDSBOZATVASPSI-QPLCGJKRSA-N. The full InChI is InChI=1S/C65H127NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-58(69)64(74)66-56(55-75-65-63(73)62(72)61(71)59(54-67)76-65)60(70)57(68)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h25-26,56-63,65,67-73H,3-24,27-55H2,1-2H3,(H,66,74)/b26-25-.

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

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexatriacont-21-enamide has a molecular weight of 1082.73 g/mol, XLogP of 15.08, 58 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]oxytricosan-2-yl]-2-hydroxyhexatriacont-21-enamide is sourced from PubChem (CID 138158926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).