(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide

C41H81NO5 — CID 138178236

IUPAC(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-40,43-46H,3-16,18,20-36H2,1-2H3,(H,42,47)/b19-17-
InChIKeyILUDBQPRSZXPNA-ZPHPHTNESA-N
MW668.10 g/mol
LogP10.24
Rot. Bonds37

About (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide

(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide (PubChem CID 138178236) has the molecular formula C41H81NO5 and a molecular weight of 668.10 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide.

Molecular Properties

Compound Name(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide
PubChem CID138178236
Molecular FormulaC41H81NO5
Molecular Weight668.10 g/mol
Exact Mass667.61
IUPAC Name(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-40,43-46H,3-16,18,20-36H2,1-2H3,(H,42,47)/b19-17-
InChIKeyILUDBQPRSZXPNA-ZPHPHTNESA-N
XLogP10.24
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 510.24
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'}

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Related Compounds

(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide
CID 138151449
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)nonadec-9-enamide
CID 138179224
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)docos-11-enamide
CID 138162729
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxytriacont-10-en-2-yl]octadecanamide
CID 162850318
(Z)-2-hydroxy-N-(1,3,4-trihydroxyoctacosan-2-yl)tetracos-11-enamide
CID 138162650
(Z)-2-hydroxy-N-(1,3,4-trihydroxytetradecan-2-yl)octacos-13-enamide
CID 138194620
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138249739
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide
CID 138232769
(Z)-2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138147669
(Z)-2-hydroxy-N-(1,3,4-trihydroxydocosan-2-yl)tetracos-11-enamide
CID 138151631
(E,2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracos-10-enamide
CID 66561761
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)tetracos-11-enamide
CID 138118336

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide?
The IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide (CID 138178236) is (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide.
What is the SMILES notation for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide?
The canonical SMILES for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide is CCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide?
The InChIKey is ILUDBQPRSZXPNA-ZPHPHTNESA-N. The full InChI is InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-40,43-46H,3-16,18,20-36H2,1-2H3,(H,42,47)/b19-17-.
What are the key properties of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide?
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide has a molecular weight of 668.10 g/mol, XLogP of 10.24, 37 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide is sourced from PubChem (CID 138178236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).