[(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid

C28H39ClN2O12P2 — CID 58373293

About [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid

[(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid (PubChem CID 58373293) has the molecular formula C28H39ClN2O12P2 and a molecular weight of 693.02 g/mol. Its IUPAC name is [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid
• PubChem CID: 58373293
• Molecular Formula: C28H39ClN2O12P2
• Molecular Weight: 693.02 g/mol
• Exact Mass: 692.17
• IUPAC Name: [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid
• SMILES: C[C@@H]1C/C=C/[C@H](C)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(OCP(=O)(O)O)cc(OCP(=O)(O)O)c2C(=O)O1
• InChI: InChI=1S/C28H39ClN2O12P2/c1-19-8-6-10-20(2)43-28(33)26-22(14-21(11-7-9-19)30-42-16-25(32)31-12-4-3-5-13-31)27(29)24(41-18-45(37,38)39)15-23(26)40-17-44(34,35)36/h6-8,11,15,19-20H,3-5,9-10,12-14,16-18H2,1-2H3,(H2,34,35,36)(H2,37,38,39)/b8-6+,11-7+,30-21-/t19-,20+/m0/s1
• InChIKey: DGJJGVCZCGFGJI-AOANYKBCSA-N
• XLogP: 4.38
• TPSA: 201.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid?

The IUPAC name of [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid (CID 58373293) is [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid.

What is the SMILES notation for [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid?

The canonical SMILES for [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid is C[C@@H]1C/C=C/[C@H](C)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(OCP(=O)(O)O)cc(OCP(=O)(O)O)c2C(=O)O1.

What is the InChIKey of [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid?

The InChIKey is DGJJGVCZCGFGJI-AOANYKBCSA-N. The full InChI is InChI=1S/C28H39ClN2O12P2/c1-19-8-6-10-20(2)43-28(33)26-22(14-21(11-7-9-19)30-42-16-25(32)31-12-4-3-5-13-31)27(29)24(41-18-45(37,38)39)15-23(26)40-17-44(34,35)36/h6-8,11,15,19-20H,3-5,9-10,12-14,16-18H2,1-2H3,(H2,34,35,36)(H2,37,38,39)/b8-6+,11-7+,30-21-/t19-,20+/m0/s1.

What are the key properties of [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid?

[(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid has a molecular weight of 693.02 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6E,8R,10E,12E)-15-chloro-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-16-(phosphonomethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-18-yl]oxymethylphosphonic acid is sourced from PubChem (CID 58373293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).