tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate

C48H93NO9 — CID 70687873

IUPACtricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)OCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56-48(55)49-41(40-57-47-46(54)45(53)44(52)43(39-50)58-47)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-47,50-54H,3-34,36,38-40H2,1-2H3,(H,49,55)/b37-35+/t41-,42+,43-,44-,45-,46-,47+/m0/s1
InChIKeyPXPUJGBZQUEPCE-LYBBAEEGSA-N
MW828.27 g/mol
LogP10.73
Rot. Bonds41

About tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate

tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate (PubChem CID 70687873) has the molecular formula C48H93NO9 and a molecular weight of 828.27 g/mol. Its IUPAC name is tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
PubChem CID70687873
Molecular FormulaC48H93NO9
Molecular Weight828.27 g/mol
Exact Mass827.69
IUPAC Nametricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)OCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56-48(55)49-41(40-57-47-46(54)45(53)44(52)43(39-50)58-47)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-47,50-54H,3-34,36,38-40H2,1-2H3,(H,49,55)/b37-35+/t41-,42+,43-,44-,45-,46-,47+/m0/s1
InChIKeyPXPUJGBZQUEPCE-LYBBAEEGSA-N
XLogP10.73
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.27
LogP ≤ 510.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?
The IUPAC name of tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate (CID 70687873) is tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate.
What is the SMILES notation for tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?
The canonical SMILES for tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)OCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?
The InChIKey is PXPUJGBZQUEPCE-LYBBAEEGSA-N. The full InChI is InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56-48(55)49-41(40-57-47-46(54)45(53)44(52)43(39-50)58-47)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-47,50-54H,3-34,36,38-40H2,1-2H3,(H,49,55)/b37-35+/t41-,42+,43-,44-,45-,46-,47+/m0/s1.
What are the key properties of tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate?
tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate has a molecular weight of 828.27 g/mol, XLogP of 10.73, 41 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tricosyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 70687873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).