(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide

C60H117NO10 — CID 138147016

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide (PubChem CID 138147016) has the molecular formula C60H117NO10 and a molecular weight of 1012.59 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide
• PubChem CID: 138147016
• Molecular Formula: C60H117NO10
• Molecular Weight: 1012.59 g/mol
• Exact Mass: 1011.87
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H117NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h26-27,51-58,60,62-68H,3-25,28-50H2,1-2H3,(H,61,69)/b27-26-
• InChIKey: DSPZOIYJTPMICY-RQZHXJHFSA-N
• XLogP: 13.13
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.59
LogP ≤ 5	13.13
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]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide (CID 138147016) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide?

The InChIKey is DSPZOIYJTPMICY-RQZHXJHFSA-N. The full InChI is InChI=1S/C60H117NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h26-27,51-58,60,62-68H,3-25,28-50H2,1-2H3,(H,61,69)/b27-26-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide has a molecular weight of 1012.59 g/mol, XLogP of 13.13, 53 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]oxypentacosan-2-yl]-2-hydroxynonacos-14-enamide is sourced from PubChem (CID 138147016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).