N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide

C41H73NO9 — CID 11571258

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C41H73NO9/c1-2-3-4-5-6-7-8-9-10-14-17-23-28-34(44)37(46)33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)42-36(45)29-24-18-15-12-11-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-41,43-44,46-49H,2-18,20,23-25,28-31H2,1H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
InChIKeyZIILJLJQJDTYAX-IWVUWWQKSA-N
MW724.03 g/mol
LogP5.85
Rot. Bonds31

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide (PubChem CID 11571258) has the molecular formula C41H73NO9 and a molecular weight of 724.03 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide
PubChem CID11571258
Molecular FormulaC41H73NO9
Molecular Weight724.03 g/mol
Exact Mass723.53
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C41H73NO9/c1-2-3-4-5-6-7-8-9-10-14-17-23-28-34(44)37(46)33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)42-36(45)29-24-18-15-12-11-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-41,43-44,46-49H,2-18,20,23-25,28-31H2,1H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
InChIKeyZIILJLJQJDTYAX-IWVUWWQKSA-N
XLogP5.85
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.03
LogP ≤ 55.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide (CID 11571258) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide?
The InChIKey is ZIILJLJQJDTYAX-IWVUWWQKSA-N. The full InChI is InChI=1S/C41H73NO9/c1-2-3-4-5-6-7-8-9-10-14-17-23-28-34(44)37(46)33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)42-36(45)29-24-18-15-12-11-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-41,43-44,46-49H,2-18,20,23-25,28-31H2,1H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide has a molecular weight of 724.03 g/mol, XLogP of 5.85, 31 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-phenylundecanamide is sourced from PubChem (CID 11571258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).