(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide

C44H87NO3 — CID 5283578

IUPAC(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1
InChIKeyCTSPXOBSUIWAAB-SNMLQRCYSA-N
MW678.18 g/mol
LogP13.46
Rot. Bonds40

About (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide (PubChem CID 5283578) has the molecular formula C44H87NO3 and a molecular weight of 678.18 g/mol. Its IUPAC name is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide
PubChem CID5283578
Molecular FormulaC44H87NO3
Molecular Weight678.18 g/mol
Exact Mass677.67
IUPAC Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1
InChIKeyCTSPXOBSUIWAAB-SNMLQRCYSA-N
XLogP13.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.18
LogP ≤ 513.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide?
The IUPAC name of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide (CID 5283578) is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide?
The canonical SMILES for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide is CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide?
The InChIKey is CTSPXOBSUIWAAB-SNMLQRCYSA-N. The full InChI is InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1.
What are the key properties of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide?
(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide has a molecular weight of 678.18 g/mol, XLogP of 13.46, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide is sourced from PubChem (CID 5283578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).