(E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide

C42H81NO4 — CID 11456573

IUPAC(E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide
SMILESCCCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)[C@@H](O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,39-41,44-46H,3-33,38H2,1-2H3,(H,43,47)/b36-34+,37-35+/t39-,40+,41+/m1/s1
InChIKeyVSOHQMQKYXPZMR-DPOMMMKGSA-N
MW664.11 g/mol
LogP11.43
Rot. Bonds37

About (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide

(E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide (PubChem CID 11456573) has the molecular formula C42H81NO4 and a molecular weight of 664.11 g/mol. Its IUPAC name is (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide.

Molecular Properties

Compound Name(E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide
PubChem CID11456573
Molecular FormulaC42H81NO4
Molecular Weight664.11 g/mol
Exact Mass663.62
IUPAC Name(E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide
SMILESCCCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)[C@@H](O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,39-41,44-46H,3-33,38H2,1-2H3,(H,43,47)/b36-34+,37-35+/t39-,40+,41+/m1/s1
InChIKeyVSOHQMQKYXPZMR-DPOMMMKGSA-N
XLogP11.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.11
LogP ≤ 511.43
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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide?
The IUPAC name of (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide (CID 11456573) is (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide.
What is the SMILES notation for (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide?
The canonical SMILES for (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide is CCCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)[C@@H](O)/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide?
The InChIKey is VSOHQMQKYXPZMR-DPOMMMKGSA-N. The full InChI is InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,39-41,44-46H,3-33,38H2,1-2H3,(H,43,47)/b36-34+,37-35+/t39-,40+,41+/m1/s1.
What are the key properties of (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide?
(E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide has a molecular weight of 664.11 g/mol, XLogP of 11.43, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-[(E,2R,3S)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyhenicos-3-enamide is sourced from PubChem (CID 11456573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).