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

C43H87NO3 — CID 53481050

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-42,45-46H,3-40H2,1-2H3,(H,44,47)/t41-,42+/m0/s1
InChIKeyHCDLRJUFVJOBJP-ACEXITHZSA-N
MW666.17 g/mol
LogP13.30
Rot. Bonds40

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

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide (PubChem CID 53481050) has the molecular formula C43H87NO3 and a molecular weight of 666.17 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide
PubChem CID53481050
Molecular FormulaC43H87NO3
Molecular Weight666.17 g/mol
Exact Mass665.67
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-42,45-46H,3-40H2,1-2H3,(H,44,47)/t41-,42+/m0/s1
InChIKeyHCDLRJUFVJOBJP-ACEXITHZSA-N
XLogP13.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.17
LogP ≤ 513.30
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]pentacosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide (CID 53481050) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide?
The InChIKey is HCDLRJUFVJOBJP-ACEXITHZSA-N. The full InChI is InChI=1S/C43H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-42,45-46H,3-40H2,1-2H3,(H,44,47)/t41-,42+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]pentacosanamide has a molecular weight of 666.17 g/mol, XLogP of 13.30, 40 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]pentacosanamide is sourced from PubChem (CID 53481050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).