12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide

C39H74N2O5 — CID 54253409

IUPAC12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C39H74N2O5/c1-3-5-7-21-27-35(42)29-23-17-13-9-11-15-19-25-31-38(45)40-33-37(44)34-41-39(46)32-26-20-16-12-10-14-18-24-30-36(43)28-22-8-6-4-2/h17-18,23-24,35-37,42-44H,3-16,19-22,25-34H2,1-2H3,(H,40,45)(H,41,46)
InChIKeyQYIUDUWLDXCCMZ-UHFFFAOYSA-N
MW651.03 g/mol
LogP8.60
Rot. Bonds34

About 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide

12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide (PubChem CID 54253409) has the molecular formula C39H74N2O5 and a molecular weight of 651.03 g/mol. Its IUPAC name is 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide.

Molecular Properties

Compound Name12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
PubChem CID54253409
Molecular FormulaC39H74N2O5
Molecular Weight651.03 g/mol
Exact Mass650.56
IUPAC Name12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C39H74N2O5/c1-3-5-7-21-27-35(42)29-23-17-13-9-11-15-19-25-31-38(45)40-33-37(44)34-41-39(46)32-26-20-16-12-10-14-18-24-30-36(43)28-22-8-6-4-2/h17-18,23-24,35-37,42-44H,3-16,19-22,25-34H2,1-2H3,(H,40,45)(H,41,46)
InChIKeyQYIUDUWLDXCCMZ-UHFFFAOYSA-N
XLogP8.60
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide 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

(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
CID 54105430
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
CID 54094491
N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
CID 57306980
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
CID 54549112
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide?
The IUPAC name of 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide (CID 54253409) is 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide.
What is the SMILES notation for 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide?
The canonical SMILES for 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide is CCCCCCC(O)CC=CCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCC=CCC(O)CCCCCC.
What is the InChIKey of 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide?
The InChIKey is QYIUDUWLDXCCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N2O5/c1-3-5-7-21-27-35(42)29-23-17-13-9-11-15-19-25-31-38(45)40-33-37(44)34-41-39(46)32-26-20-16-12-10-14-18-24-30-36(43)28-22-8-6-4-2/h17-18,23-24,35-37,42-44H,3-16,19-22,25-34H2,1-2H3,(H,40,45)(H,41,46).
What are the key properties of 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide?
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide has a molecular weight of 651.03 g/mol, XLogP of 8.60, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide is sourced from PubChem (CID 54253409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).