(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide

C44H87NO5 — CID 138249739

IUPAC(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h22-23,40-43,46-49H,3-21,24-39H2,1-2H3,(H,45,50)/b23-22-
InChIKeyQZWXEVOFLXJLMX-FCQUAONHSA-N
MW710.18 g/mol
LogP11.41
Rot. Bonds40

About (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide

(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide (PubChem CID 138249739) has the molecular formula C44H87NO5 and a molecular weight of 710.18 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide.

Molecular Properties

Compound Name(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
PubChem CID138249739
Molecular FormulaC44H87NO5
Molecular Weight710.18 g/mol
Exact Mass709.66
IUPAC Name(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h22-23,40-43,46-49H,3-21,24-39H2,1-2H3,(H,45,50)/b23-22-
InChIKeyQZWXEVOFLXJLMX-FCQUAONHSA-N
XLogP11.41
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 511.41
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-trihydroxyhenicosan-2-yl)icos-11-enamide
CID 138178236
(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-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-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
The IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide (CID 138249739) is (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide.
What is the SMILES notation for (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
The canonical SMILES for (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
The InChIKey is QZWXEVOFLXJLMX-FCQUAONHSA-N. The full InChI is InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h22-23,40-43,46-49H,3-21,24-39H2,1-2H3,(H,45,50)/b23-22-.
What are the key properties of (Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide?
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide has a molecular weight of 710.18 g/mol, XLogP of 11.41, 40 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-trihydroxyheptadecan-2-yl)heptacos-12-enamide is sourced from PubChem (CID 138249739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).