(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide

C25H33NO6 — CID 142078601

IUPAC(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESC=C/C1=C(\C(=C)O)C(=O)OC(C/C=C/NC(=O)/C=C\C=C/CC)CC2CC(O)CC(C1)O2
InChIInChI=1S/C25H33NO6/c1-4-6-7-8-11-23(29)26-12-9-10-20-16-22-15-19(28)14-21(31-22)13-18(5-2)24(17(3)27)25(30)32-20/h5-9,11-12,19-22,27-28H,2-4,10,13-16H2,1H3,(H,26,29)/b7-6-,11-8-,12-9+,24-18-
InChIKeyFDACRRODYJDBFJ-XBQFBQRCSA-N
MW443.54 g/mol
LogP3.70
Rot. Bonds8

About (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide

(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide (PubChem CID 142078601) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide
PubChem CID142078601
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESC=C/C1=C(\C(=C)O)C(=O)OC(C/C=C/NC(=O)/C=C\C=C/CC)CC2CC(O)CC(C1)O2
InChIInChI=1S/C25H33NO6/c1-4-6-7-8-11-23(29)26-12-9-10-20-16-22-15-19(28)14-21(31-22)13-18(5-2)24(17(3)27)25(30)32-20/h5-9,11-12,19-22,27-28H,2-4,10,13-16H2,1H3,(H,26,29)/b7-6-,11-8-,12-9+,24-18-
InChIKeyFDACRRODYJDBFJ-XBQFBQRCSA-N
XLogP3.70
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide (CID 142078601) is (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide is C=C/C1=C(\C(=C)O)C(=O)OC(C/C=C/NC(=O)/C=C\C=C/CC)CC2CC(O)CC(C1)O2.
What is the InChIKey of (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide?
The InChIKey is FDACRRODYJDBFJ-XBQFBQRCSA-N. The full InChI is InChI=1S/C25H33NO6/c1-4-6-7-8-11-23(29)26-12-9-10-20-16-22-15-19(28)14-21(31-22)13-18(5-2)24(17(3)27)25(30)32-20/h5-9,11-12,19-22,27-28H,2-4,10,13-16H2,1H3,(H,26,29)/b7-6-,11-8-,12-9+,24-18-.
What are the key properties of (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide?
(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide has a molecular weight of 443.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide is sourced from PubChem (CID 142078601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).