N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide

C44H79NO9 — CID 25116874

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCc1ccccc1
InChIInChI=1S/C44H79NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-39(48)45-36(40(49)37(47)32-31-35-28-25-24-26-29-35)34-53-44-43(52)42(51)41(50)38(33-46)54-44/h24-26,28-29,36-38,40-44,46-47,49-52H,2-23,27,30-34H2,1H3,(H,45,48)/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
InChIKeyXMIBGPITGPVDLO-UHTOCBDZSA-N
MW766.11 g/mol
LogP7.02
Rot. Bonds34

About N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide (PubChem CID 25116874) has the molecular formula C44H79NO9 and a molecular weight of 766.11 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide
PubChem CID25116874
Molecular FormulaC44H79NO9
Molecular Weight766.11 g/mol
Exact Mass765.58
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCc1ccccc1
InChIInChI=1S/C44H79NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-39(48)45-36(40(49)37(47)32-31-35-28-25-24-26-29-35)34-53-44-43(52)42(51)41(50)38(33-46)54-44/h24-26,28-29,36-38,40-44,46-47,49-52H,2-23,27,30-34H2,1H3,(H,45,48)/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
InChIKeyXMIBGPITGPVDLO-UHTOCBDZSA-N
XLogP7.02
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.11
LogP ≤ 57.02
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-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide 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-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide (CID 25116874) is N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide?
The InChIKey is XMIBGPITGPVDLO-UHTOCBDZSA-N. The full InChI is InChI=1S/C44H79NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-39(48)45-36(40(49)37(47)32-31-35-28-25-24-26-29-35)34-53-44-43(52)42(51)41(50)38(33-46)54-44/h24-26,28-29,36-38,40-44,46-47,49-52H,2-23,27,30-34H2,1H3,(H,45,48)/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide has a molecular weight of 766.11 g/mol, XLogP of 7.02, 34 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-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide is sourced from PubChem (CID 25116874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).