bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate

C44H48N6O10 — CID 67022485

About bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate (PubChem CID 67022485) has the molecular formula C44H48N6O10 and a molecular weight of 820.90 g/mol. Its IUPAC name is bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate.

Molecular Properties

• Compound Name: bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
• PubChem CID: 67022485
• Molecular Formula: C44H48N6O10
• Molecular Weight: 820.90 g/mol
• Exact Mass: 820.34
• IUPAC Name: bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
• SMILES: CCOc1cc2c(cc1OC)C(c1cnc(OC)nc1)=N[C@@H]1CC[C@@H](OC(=O)C(=O)O[C@@H]3CC[C@H]4N=C(c5cnc(OC)nc5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21
• InChI: InChI=1S/C44H48N6O10/c1-7-57-37-15-27-29-13-25(9-11-33(29)49-39(31(27)17-35(37)53-3)23-19-45-43(55-5)46-20-23)59-41(51)42(52)60-26-10-12-34-30(14-26)28-16-38(58-8-2)36(54-4)18-32(28)40(50-34)24-21-47-44(56-6)48-22-24/h15-22,25-26,29-30,33-34H,7-14H2,1-6H3/t25-,26-,29-,30-,33-,34-/m1/s1
• InChIKey: ULIOATWGCMDGIZ-NAPRTJEYSA-N
• XLogP: 5.60
• TPSA: 184.26 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.90
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate?

The IUPAC name of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate (CID 67022485) is bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate.

What is the SMILES notation for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate?

The canonical SMILES for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate is CCOc1cc2c(cc1OC)C(c1cnc(OC)nc1)=N[C@@H]1CC[C@@H](OC(=O)C(=O)O[C@@H]3CC[C@H]4N=C(c5cnc(OC)nc5)c5cc(OC)c(OCC)cc5[C@H]4C3)C[C@H]21.

What is the InChIKey of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate?

The InChIKey is ULIOATWGCMDGIZ-NAPRTJEYSA-N. The full InChI is InChI=1S/C44H48N6O10/c1-7-57-37-15-27-29-13-25(9-11-33(29)49-39(31(27)17-35(37)53-3)23-19-45-43(55-5)46-20-23)59-41(51)42(52)60-26-10-12-34-30(14-26)28-16-38(58-8-2)36(54-4)18-32(28)40(50-34)24-21-47-44(56-6)48-22-24/h15-22,25-26,29-30,33-34H,7-14H2,1-6H3/t25-,26-,29-,30-,33-,34-/m1/s1.

What are the key properties of bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate?

bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate has a molecular weight of 820.90 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate is sourced from PubChem (CID 67022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).