2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide

C20H23ClN2O6 — CID 123570955

IUPAC2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide
SMILESCNC(=O)CON/C1=C\c2c(Cl)c(O)cc(O)c2C(=O)OCCC=CCCC=C1
InChIInChI=1S/C20H23ClN2O6/c1-22-17(26)12-29-23-13-8-6-4-2-3-5-7-9-28-20(27)18-14(10-13)19(21)16(25)11-15(18)24/h3,5-6,8,10-11,23-25H,2,4,7,9,12H2,1H3,(H,22,26)/b5-3?,8-6?,13-10-
InChIKeyGLHGFYRJNURXJX-XHAFAQLVSA-N
MW422.87 g/mol
LogP2.81
Rot. Bonds4

About 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide

2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide (PubChem CID 123570955) has the molecular formula C20H23ClN2O6 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide
PubChem CID123570955
Molecular FormulaC20H23ClN2O6
Molecular Weight422.87 g/mol
Exact Mass422.12
IUPAC Name2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide
SMILESCNC(=O)CON/C1=C\c2c(Cl)c(O)cc(O)c2C(=O)OCCC=CCCC=C1
InChIInChI=1S/C20H23ClN2O6/c1-22-17(26)12-29-23-13-8-6-4-2-3-5-7-9-28-20(27)18-14(10-13)19(21)16(25)11-15(18)24/h3,5-6,8,10-11,23-25H,2,4,7,9,12H2,1H3,(H,22,26)/b5-3?,8-6?,13-10-
InChIKeyGLHGFYRJNURXJX-XHAFAQLVSA-N
XLogP2.81
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide?
The IUPAC name of 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide (CID 123570955) is 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide.
What is the SMILES notation for 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide?
The canonical SMILES for 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide is CNC(=O)CON/C1=C\c2c(Cl)c(O)cc(O)c2C(=O)OCCC=CCCC=C1.
What is the InChIKey of 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide?
The InChIKey is GLHGFYRJNURXJX-XHAFAQLVSA-N. The full InChI is InChI=1S/C20H23ClN2O6/c1-22-17(26)12-29-23-13-8-6-4-2-3-5-7-9-28-20(27)18-14(10-13)19(21)16(25)11-15(18)24/h3,5-6,8,10-11,23-25H,2,4,7,9,12H2,1H3,(H,22,26)/b5-3?,8-6?,13-10-.
What are the key properties of 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide?
2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide has a molecular weight of 422.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide is sourced from PubChem (CID 123570955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).