[(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate

C26H35N2O9P — CID 123246164

About [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate

[(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate (PubChem CID 123246164) has the molecular formula C26H35N2O9P and a molecular weight of 550.55 g/mol. Its IUPAC name is [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate
• PubChem CID: 123246164
• Molecular Formula: C26H35N2O9P
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate
• SMILES: C[C@@H]1C/C=C/[C@H](C)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C26H35N2O9P/c1-18-8-6-10-19(2)36-26(31)25-20(15-22(16-23(25)29)37-38(32,33)34)14-21(11-7-9-18)27-35-17-24(30)28-12-4-3-5-13-28/h6-8,11,15-16,18-19,29H,3-5,9-10,12-14,17H2,1-2H3,(H2,32,33,34)/b8-6+,11-7+,27-21+/t18-,19+/m0/s1
• InChIKey: JGRLAKQXCAAQKR-APUAXSGRSA-N
• XLogP: 3.88
• 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	550.55
LogP ≤ 5	3.88
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,12Z)-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] dihydrogen phosphate?

The IUPAC name of [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate (CID 123246164) is [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate.

What is the SMILES notation for [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate?

The canonical SMILES for [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate is C[C@@H]1C/C=C/[C@H](C)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(O)c2C(=O)O1.

What is the InChIKey of [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate?

The InChIKey is JGRLAKQXCAAQKR-APUAXSGRSA-N. The full InChI is InChI=1S/C26H35N2O9P/c1-18-8-6-10-19(2)36-26(31)25-20(15-22(16-23(25)29)37-38(32,33)34)14-21(11-7-9-18)27-35-17-24(30)28-12-4-3-5-13-28/h6-8,11,15-16,18-19,29H,3-5,9-10,12-14,17H2,1-2H3,(H2,32,33,34)/b8-6+,11-7+,27-21+/t18-,19+/m0/s1.

What are the key properties of [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate?

[(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate has a molecular weight of 550.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6E,8R,10E,12Z)-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] dihydrogen phosphate is sourced from PubChem (CID 123246164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).