ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate

C37H72N2O10 — CID 72968922

About ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate

ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate (PubChem CID 72968922) has the molecular formula C37H72N2O10 and a molecular weight of 704.99 g/mol. Its IUPAC name is ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate
• PubChem CID: 72968922
• Molecular Formula: C37H72N2O10
• Molecular Weight: 704.99 g/mol
• Exact Mass: 704.52
• IUPAC Name: ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate
• SMILES: CCOC(=O)NC(C)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)N
• InChI: InChI=1S/C37H72N2O10/c1-4-47-37(46)39-28(3)30(42)24-20-16-13-15-19-23-29(41)22-18-14-11-9-7-5-6-8-10-12-17-21-25-31(27(2)38)48-36-35(45)34(44)33(43)32(26-40)49-36/h27-28,30-36,40,42-45H,4-26,38H2,1-3H3,(H,39,46)
• InChIKey: SSVLYPINHRVZED-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 201.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate?

The IUPAC name of ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate (CID 72968922) is ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate?

The canonical SMILES for ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate is CCOC(=O)NC(C)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)N.

What is the InChIKey of ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate?

The InChIKey is SSVLYPINHRVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N2O10/c1-4-47-37(46)39-28(3)30(42)24-20-16-13-15-19-23-29(41)22-18-14-11-9-7-5-6-8-10-12-17-21-25-31(27(2)38)48-36-35(45)34(44)33(43)32(26-40)49-36/h27-28,30-36,40,42-45H,4-26,38H2,1-3H3,(H,39,46).

What are the key properties of ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate?

ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate has a molecular weight of 704.99 g/mol, XLogP of 4.78, 30 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[27-amino-3-hydroxy-11-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]carbamate is sourced from PubChem (CID 72968922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).