30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide

C48H97NO5 — CID 138319378

IUPAC30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/t45-,46+,48-/m0/s1
InChIKeyXCTXKJISGYZHIJ-QSYYFJFSSA-N
MW768.31 g/mol
LogP13.19
Rot. Bonds46

About 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide

30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide (PubChem CID 138319378) has the molecular formula C48H97NO5 and a molecular weight of 768.31 g/mol. Its IUPAC name is 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide.

Molecular Properties

Compound Name30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide
PubChem CID138319378
Molecular FormulaC48H97NO5
Molecular Weight768.31 g/mol
Exact Mass767.74
IUPAC Name30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/t45-,46+,48-/m0/s1
InChIKeyXCTXKJISGYZHIJ-QSYYFJFSSA-N
XLogP13.19
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.31
LogP ≤ 513.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide with MolForge

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

Launch Full Analysis

Related Compounds

34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide
CID 170583361
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368

Frequently Asked Questions

What is the IUPAC name of 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide?
The IUPAC name of 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide (CID 138319378) is 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide.
What is the SMILES notation for 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide?
The canonical SMILES for 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide?
The InChIKey is XCTXKJISGYZHIJ-QSYYFJFSSA-N. The full InChI is InChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/t45-,46+,48-/m0/s1.
What are the key properties of 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide?
30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide has a molecular weight of 768.31 g/mol, XLogP of 13.19, 46 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide is sourced from PubChem (CID 138319378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).