disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate

C24H28ClN2Na2O9P — CID 45270913

IUPACdisodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate
SMILESO=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)([O-])[O-])c21.[Na+].[Na+]
InChIInChI=1S/C24H30ClN2O9P.2Na/c25-23-18-14-17(26-35-16-21(29)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-34-24(30)22(18)20(15-19(23)28)36-37(31,32)33;;/h2,4,6,10,15,28H,1,3,5,7-9,11-14,16H2,(H2,31,32,33);;/q;2*+1/p-2/b4-2+,10-6+,26-17-;;
InChIKeyXFJOIYSTFDLMAX-UDZQPNKKSA-L
MW600.90 g/mol
LogP-3.36
Rot. Bonds5

About disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate

disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate (PubChem CID 45270913) has the molecular formula C24H28ClN2Na2O9P and a molecular weight of 600.90 g/mol. Its IUPAC name is disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate
PubChem CID45270913
Molecular FormulaC24H28ClN2Na2O9P
Molecular Weight600.90 g/mol
Exact Mass600.10
IUPAC Namedisodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate
SMILESO=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)([O-])[O-])c21.[Na+].[Na+]
InChIInChI=1S/C24H30ClN2O9P.2Na/c25-23-18-14-17(26-35-16-21(29)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-34-24(30)22(18)20(15-19(23)28)36-37(31,32)33;;/h2,4,6,10,15,28H,1,3,5,7-9,11-14,16H2,(H2,31,32,33);;/q;2*+1/p-2/b4-2+,10-6+,26-17-;;
InChIKeyXFJOIYSTFDLMAX-UDZQPNKKSA-L
XLogP-3.36
TPSA160.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.90
LogP ≤ 5-3.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate?
The IUPAC name of disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate (CID 45270913) is disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate.
What is the SMILES notation for disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate?
The canonical SMILES for disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate is O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)([O-])[O-])c21.[Na+].[Na+].
What is the InChIKey of disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate?
The InChIKey is XFJOIYSTFDLMAX-UDZQPNKKSA-L. The full InChI is InChI=1S/C24H30ClN2O9P.2Na/c25-23-18-14-17(26-35-16-21(29)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-34-24(30)22(18)20(15-19(23)28)36-37(31,32)33;;/h2,4,6,10,15,28H,1,3,5,7-9,11-14,16H2,(H2,31,32,33);;/q;2*+1/p-2/b4-2+,10-6+,26-17-;;.
What are the key properties of disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate?
disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate has a molecular weight of 600.90 g/mol, XLogP of -3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(6E,10E,12E)-15-chloro-16-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-18-yl] phosphate is sourced from PubChem (CID 45270913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).