2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide

C50H101NO8 — CID 3081824

IUPAC2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCCCC)C(=O)N(C)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C50H101NO8/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-59-47(50(57)51(3)42-45(53)48(55)49(56)46(54)43-52)44-58-40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-5-2/h45-49,52-56H,4-44H2,1-3H3
InChIKeyXEKJRJQZHYFRDQ-UHFFFAOYSA-N
MW844.36 g/mol
LogP11.37
Rot. Bonds48

About 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide

2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide (PubChem CID 3081824) has the molecular formula C50H101NO8 and a molecular weight of 844.36 g/mol. Its IUPAC name is 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide.

Molecular Properties

Compound Name2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
PubChem CID3081824
Molecular FormulaC50H101NO8
Molecular Weight844.36 g/mol
Exact Mass843.75
IUPAC Name2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCCCC)C(=O)N(C)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C50H101NO8/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-59-47(50(57)51(3)42-45(53)48(55)49(56)46(54)43-52)44-58-40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-5-2/h45-49,52-56H,4-44H2,1-3H3
InChIKeyXEKJRJQZHYFRDQ-UHFFFAOYSA-N
XLogP11.37
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.36
LogP ≤ 511.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The IUPAC name of 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide (CID 3081824) is 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide.
What is the SMILES notation for 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The canonical SMILES for 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide is CCCCCCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCCCC)C(=O)N(C)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The InChIKey is XEKJRJQZHYFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO8/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-59-47(50(57)51(3)42-45(53)48(55)49(56)46(54)43-52)44-58-40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-5-2/h45-49,52-56H,4-44H2,1-3H3.
What are the key properties of 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide has a molecular weight of 844.36 g/mol, XLogP of 11.37, 48 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosoxy-N-methyl-3-octadecoxy-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide is sourced from PubChem (CID 3081824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).