[(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane

C28H41ClN2O11P2 — CID 143852724

About [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane

[(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane (PubChem CID 143852724) has the molecular formula C28H41ClN2O11P2 and a molecular weight of 679.04 g/mol. Its IUPAC name is [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane.

Molecular Properties

• Compound Name: [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane
• PubChem CID: 143852724
• Molecular Formula: C28H41ClN2O11P2
• Molecular Weight: 679.04 g/mol
• Exact Mass: 678.19
• IUPAC Name: [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane
• SMILES: CC.O=C1OCC/C=C/CC/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(OCP(=O)(O)O)cc(OCP(O)O)c21
• InChI: InChI=1S/C26H35ClN2O11P2.C2H6/c27-25-20-14-19(28-40-16-23(30)29-11-7-5-8-12-29)10-6-3-1-2-4-9-13-37-26(31)24(20)21(38-17-41(32)33)15-22(25)39-18-42(34,35)36;1-2/h2,4,6,10,15,32-33H,1,3,5,7-9,11-14,16-18H2,(H2,34,35,36);1-2H3/b4-2+,10-6+,28-19+
• InChIKey: PHKJTUZXJJKEPC-ODULTAPISA-N
• XLogP: 4.89
• TPSA: 184.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.04
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane?

The IUPAC name of [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane (CID 143852724) is [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane.

What is the SMILES notation for [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane?

The canonical SMILES for [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane is CC.O=C1OCC/C=C/CC/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(OCP(=O)(O)O)cc(OCP(O)O)c21.

What is the InChIKey of [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane?

The InChIKey is PHKJTUZXJJKEPC-ODULTAPISA-N. The full InChI is InChI=1S/C26H35ClN2O11P2.C2H6/c27-25-20-14-19(28-40-16-23(30)29-11-7-5-8-12-29)10-6-3-1-2-4-9-13-37-26(31)24(20)21(38-17-41(32)33)15-22(25)39-18-42(34,35)36;1-2/h2,4,6,10,15,32-33H,1,3,5,7-9,11-14,16-18H2,(H2,34,35,36);1-2H3/b4-2+,10-6+,28-19+;.

What are the key properties of [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane?

[(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane has a molecular weight of 679.04 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,10E,12Z)-15-chloro-18-(dihydroxyphosphanylmethoxy)-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;ethane is sourced from PubChem (CID 143852724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).