(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide

C55H107NO10 — CID 138226664

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide (PubChem CID 138226664) has the molecular formula C55H107NO10 and a molecular weight of 942.46 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-hydroxyhexacos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide
• PubChem CID: 138226664
• Molecular Formula: C55H107NO10
• Molecular Weight: 942.46 g/mol
• Exact Mass: 941.79
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H107NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h25,27,46-53,55,57-63H,3-24,26,28-45H2,1-2H3,(H,56,64)/b27-25-
• InChIKey: OGFRHODUOBTUMB-RFBIWTDZSA-N
• XLogP: 11.18
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.46
LogP ≤ 5	11.18
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-hydroxyhexacos-11-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide (CID 138226664) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-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-hydroxyhexacos-11-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCC(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-hydroxyhexacos-11-enamide?

The InChIKey is OGFRHODUOBTUMB-RFBIWTDZSA-N. The full InChI is InChI=1S/C55H107NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h25,27,46-53,55,57-63H,3-24,26,28-45H2,1-2H3,(H,56,64)/b27-25-.

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-hydroxyhexacos-11-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]-2-hydroxyhexacos-11-enamide has a molecular weight of 942.46 g/mol, XLogP of 11.18, 48 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-hydroxyhexacos-11-enamide is sourced from PubChem (CID 138226664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).