2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide

C42H83NO4 — CID 11767538

IUPAC2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)[C@@H]1O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)42(46)43-38(37-44)41-40(47-41)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h38-41,44-45H,3-37H2,1-2H3,(H,43,46)/t38?,39?,40-,41+/m1/s1
InChIKeyLZQIWGKTNAQMJH-QXLYETOESA-N
MW666.13 g/mol
LogP11.90
Rot. Bonds38

About 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide

2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide (PubChem CID 11767538) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide
PubChem CID11767538
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Name2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)[C@@H]1O[C@@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)42(46)43-38(37-44)41-40(47-41)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h38-41,44-45H,3-37H2,1-2H3,(H,43,46)/t38?,39?,40-,41+/m1/s1
InChIKeyLZQIWGKTNAQMJH-QXLYETOESA-N
XLogP11.90
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide?
The IUPAC name of 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide (CID 11767538) is 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide.
What is the SMILES notation for 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide?
The canonical SMILES for 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)[C@@H]1O[C@@H]1CCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide?
The InChIKey is LZQIWGKTNAQMJH-QXLYETOESA-N. The full InChI is InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)42(46)43-38(37-44)41-40(47-41)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h38-41,44-45H,3-37H2,1-2H3,(H,43,46)/t38?,39?,40-,41+/m1/s1.
What are the key properties of 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide?
2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide has a molecular weight of 666.13 g/mol, XLogP of 11.90, 38 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-hydroxy-1-[(2S,3R)-3-tetradecyloxiran-2-yl]ethyl]tetracosanamide is sourced from PubChem (CID 11767538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).