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]-4-methylbenzamide

C32H55NO9 — CID 23727201

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]-4-methylbenzamide
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)c1ccc(C)cc1
InChIInChI=1S/C32H55NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25(35)27(36)24(33-31(40)23-18-16-22(2)17-19-23)21-41-32-30(39)29(38)28(37)26(20-34)42-32/h16-19,24-30,32,34-39H,3-15,20-21H2,1-2H3,(H,33,40)/t24-,25+,26+,27-,28-,29-,30+,32-/m0/s1
InChIKeyYNNSOPCLMPNCKH-DWEMYZHJSA-N
MW597.79 g/mol
LogP2.72
Rot. Bonds21

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]-4-methylbenzamide

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]-4-methylbenzamide (PubChem CID 23727201) has the molecular formula C32H55NO9 and a molecular weight of 597.79 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]-4-methylbenzamide.

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]-4-methylbenzamide
PubChem CID23727201
Molecular FormulaC32H55NO9
Molecular Weight597.79 g/mol
Exact Mass597.39
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]-4-methylbenzamide
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)c1ccc(C)cc1
InChIInChI=1S/C32H55NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25(35)27(36)24(33-31(40)23-18-16-22(2)17-19-23)21-41-32-30(39)29(38)28(37)26(20-34)42-32/h16-19,24-30,32,34-39H,3-15,20-21H2,1-2H3,(H,33,40)/t24-,25+,26+,27-,28-,29-,30+,32-/m0/s1
InChIKeyYNNSOPCLMPNCKH-DWEMYZHJSA-N
XLogP2.72
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 52.72
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]-4-methylbenzamide 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]-4-methylbenzamide?
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]-4-methylbenzamide (CID 23727201) 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]-4-methylbenzamide.
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]-4-methylbenzamide?
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]-4-methylbenzamide 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)c1ccc(C)cc1.
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]-4-methylbenzamide?
The InChIKey is YNNSOPCLMPNCKH-DWEMYZHJSA-N. The full InChI is InChI=1S/C32H55NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25(35)27(36)24(33-31(40)23-18-16-22(2)17-19-23)21-41-32-30(39)29(38)28(37)26(20-34)42-32/h16-19,24-30,32,34-39H,3-15,20-21H2,1-2H3,(H,33,40)/t24-,25+,26+,27-,28-,29-,30+,32-/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]-4-methylbenzamide?
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]-4-methylbenzamide has a molecular weight of 597.79 g/mol, XLogP of 2.72, 21 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]-4-methylbenzamide is sourced from PubChem (CID 23727201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).