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

C27H37N2O9P — CID 58373240

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

[(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid (PubChem CID 58373240) has the molecular formula C27H37N2O9P and a molecular weight of 564.57 g/mol. Its IUPAC name is [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid
• PubChem CID: 58373240
• Molecular Formula: C27H37N2O9P
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.22
• IUPAC Name: [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid
• SMILES: C[C@@H]1C/C=C/[C@H](C)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OCP(=O)(O)O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C27H37N2O9P/c1-19-8-6-10-20(2)38-27(32)26-21(15-23(16-24(26)30)36-18-39(33,34)35)14-22(11-7-9-19)28-37-17-25(31)29-12-4-3-5-13-29/h6-8,11,15-16,19-20,30H,3-5,9-10,12-14,17-18H2,1-2H3,(H2,33,34,35)/b8-6+,11-7+,28-22-/t19-,20+/m0/s1
• InChIKey: PWLJMVCRWDBWRC-WPFCZZMBSA-N
• XLogP: 3.92
• TPSA: 155.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	3.92
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,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid?

The IUPAC name of [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid (CID 58373240) is [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid.

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

The canonical SMILES for [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid is C[C@@H]1C/C=C/[C@H](C)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OCP(=O)(O)O)cc(O)c2C(=O)O1.

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

The InChIKey is PWLJMVCRWDBWRC-WPFCZZMBSA-N. The full InChI is InChI=1S/C27H37N2O9P/c1-19-8-6-10-20(2)38-27(32)26-21(15-23(16-24(26)30)36-18-39(33,34)35)14-22(11-7-9-19)28-37-17-25(31)29-12-4-3-5-13-29/h6-8,11,15-16,19-20,30H,3-5,9-10,12-14,17-18H2,1-2H3,(H2,33,34,35)/b8-6+,11-7+,28-22-/t19-,20+/m0/s1.

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

[(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid has a molecular weight of 564.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid is sourced from PubChem (CID 58373240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).