N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide

C44H89NO3 — CID 644245

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1
InChIKeyNWERZHCPHDHUMO-WZYYJWNZSA-N
MW680.20 g/mol
LogP13.69
Rot. Bonds41

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 644245) has the molecular formula C44H89NO3 and a molecular weight of 680.20 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide
PubChem CID644245
Molecular FormulaC44H89NO3
Molecular Weight680.20 g/mol
Exact Mass679.68
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1
InChIKeyNWERZHCPHDHUMO-WZYYJWNZSA-N
XLogP13.69
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide (CID 644245) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide?
The InChIKey is NWERZHCPHDHUMO-WZYYJWNZSA-N. The full InChI is InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 680.20 g/mol, XLogP of 13.69, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 644245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).