(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid

C28H34N2O10 — CID 11854770

About (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid

(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (PubChem CID 11854770) has the molecular formula C28H34N2O10 and a molecular weight of 558.58 g/mol. Its IUPAC name is (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.

Molecular Properties

• Compound Name: (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
• PubChem CID: 11854770
• Molecular Formula: C28H34N2O10
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.22
• IUPAC Name: (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1cnc(OC)cc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O
• InChI: InChI=1S/C23H28N2O5.C5H6O5/c1-5-30-21-9-14-15-8-13(26)6-7-18(15)25-23(16(14)10-20(21)28-3)17-12-24-22(29-4)11-19(17)27-2;6-3(5(9)10)1-2-4(7)8/h9-13,15,18,26H,5-8H2,1-4H3;1-2H2,(H,7,8)(H,9,10)/t13-,15-,18-;/m1./s1
• InChIKey: GSQYNVCNKIWENP-ZRCLMYKLSA-N
• XLogP: 2.86
• TPSA: 174.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

The IUPAC name of (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (CID 11854770) is (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.

What is the SMILES notation for (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

The canonical SMILES for (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is CCOc1cc2c(cc1OC)C(c1cnc(OC)cc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O.

What is the InChIKey of (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

The InChIKey is GSQYNVCNKIWENP-ZRCLMYKLSA-N. The full InChI is InChI=1S/C23H28N2O5.C5H6O5/c1-5-30-21-9-14-15-8-13(26)6-7-18(15)25-23(16(14)10-20(21)28-3)17-12-24-22(29-4)11-19(17)27-2;6-3(5(9)10)1-2-4(7)8/h9-13,15,18,26H,5-8H2,1-4H3;1-2H2,(H,7,8)(H,9,10)/t13-,15-,18-;/m1./s1.

What are the key properties of (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid has a molecular weight of 558.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is sourced from PubChem (CID 11854770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).