(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide

C65H129NO4 — CID 138315357

IUPAC(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-62(68)60-65(70)66-63(61-67)64(69)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,62-64,67-69H,3-30,33-61H2,1-2H3,(H,66,70)/b32-31-
InChIKeyZOUDCNVDUAXYCB-MVJHLKBCSA-N
MW988.75 g/mol
LogP20.63
Rot. Bonds61

About (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide

(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide (PubChem CID 138315357) has the molecular formula C65H129NO4 and a molecular weight of 988.75 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
PubChem CID138315357
Molecular FormulaC65H129NO4
Molecular Weight988.75 g/mol
Exact Mass987.99
IUPAC Name(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-62(68)60-65(70)66-63(61-67)64(69)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,62-64,67-69H,3-30,33-61H2,1-2H3,(H,66,70)/b32-31-
InChIKeyZOUDCNVDUAXYCB-MVJHLKBCSA-N
XLogP20.63
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds61
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.75
LogP ≤ 520.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
CID 138190022
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
CID 138211408
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
CID 138231062
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
CID 138144655
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxynonacos-14-enamide
CID 138147325
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
CID 138234394
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
CID 138184355
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxynonadec-9-enamide
CID 138237015
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
CID 138190789
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)-3-hydroxyoctatriacont-21-enamide
CID 138240563
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
CID 138316465
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
CID 138165121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide (CID 138315357) is (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide?
The InChIKey is ZOUDCNVDUAXYCB-MVJHLKBCSA-N. The full InChI is InChI=1S/C65H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-62(68)60-65(70)66-63(61-67)64(69)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,62-64,67-69H,3-30,33-61H2,1-2H3,(H,66,70)/b32-31-.
What are the key properties of (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide?
(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide has a molecular weight of 988.75 g/mol, XLogP of 20.63, 61 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide is sourced from PubChem (CID 138315357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).