[(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate

C25H32ClN2O9P — CID 123372176

About [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate

[(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate (PubChem CID 123372176) has the molecular formula C25H32ClN2O9P and a molecular weight of 570.96 g/mol. Its IUPAC name is [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate
• PubChem CID: 123372176
• Molecular Formula: C25H32ClN2O9P
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.15
• IUPAC Name: [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate
• SMILES: C[C@@H]1CC=CCCC=CC(=NOCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)(O)O)c2C(=O)O1
• InChI: InChI=1S/C25H32ClN2O9P/c1-17-10-6-3-2-4-7-11-18(27-35-16-22(30)28-12-8-5-9-13-28)14-19-23(25(31)36-17)21(37-38(32,33)34)15-20(29)24(19)26/h3,6-7,11,15,17,29H,2,4-5,8-10,12-14,16H2,1H3,(H2,32,33,34)/t17-/m1/s1
• InChIKey: ZLQCFFPWCMETHN-QGZVFWFLSA-N
• XLogP: 4.29
• TPSA: 155.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate?

The IUPAC name of [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate (CID 123372176) is [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate.

What is the SMILES notation for [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate?

The canonical SMILES for [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate is C[C@@H]1CC=CCCC=CC(=NOCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(OP(=O)(O)O)c2C(=O)O1.

What is the InChIKey of [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate?

The InChIKey is ZLQCFFPWCMETHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32ClN2O9P/c1-17-10-6-3-2-4-7-11-18(27-35-16-22(30)28-12-8-5-9-13-28)14-19-23(25(31)36-17)21(37-38(32,33)34)15-20(29)24(19)26/h3,6-7,11,15,17,29H,2,4-5,8-10,12-14,16H2,1H3,(H2,32,33,34)/t17-/m1/s1.

What are the key properties of [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate?

[(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate has a molecular weight of 570.96 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-15-chloro-16-hydroxy-4-methyl-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] dihydrogen phosphate is sourced from PubChem (CID 123372176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).