N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide

C50H101NO4 — CID 102442730

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C50H101NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-41-44-49(54)51-47(45-52)50(55)48(53)43-40-37-34-31-28-25-23-22-24-27-30-33-36-39-42-46(3)5-2/h46-48,50,52-53,55H,4-45H2,1-3H3,(H,51,54)/t46?,47-,48+,50-/m0/s1
InChIKeyLXRVXBFTUIHPMV-UHRPCDMCSA-N
MW780.36 g/mol
LogP14.86
Rot. Bonds46

About N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide (PubChem CID 102442730) has the molecular formula C50H101NO4 and a molecular weight of 780.36 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide
PubChem CID102442730
Molecular FormulaC50H101NO4
Molecular Weight780.36 g/mol
Exact Mass779.77
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C50H101NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-41-44-49(54)51-47(45-52)50(55)48(53)43-40-37-34-31-28-25-23-22-24-27-30-33-36-39-42-46(3)5-2/h46-48,50,52-53,55H,4-45H2,1-3H3,(H,51,54)/t46?,47-,48+,50-/m0/s1
InChIKeyLXRVXBFTUIHPMV-UHRPCDMCSA-N
XLogP14.86
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.36
LogP ≤ 514.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide (CID 102442730) is N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide?
The InChIKey is LXRVXBFTUIHPMV-UHRPCDMCSA-N. The full InChI is InChI=1S/C50H101NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-41-44-49(54)51-47(45-52)50(55)48(53)43-40-37-34-31-28-25-23-22-24-27-30-33-36-39-42-46(3)5-2/h46-48,50,52-53,55H,4-45H2,1-3H3,(H,51,54)/t46?,47-,48+,50-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide has a molecular weight of 780.36 g/mol, XLogP of 14.86, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1,3,4-trihydroxy-21-methyltricosan-2-yl]hexacosanamide is sourced from PubChem (CID 102442730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).