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

C27H34N2O10 — CID 11853493

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

(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic acid (PubChem CID 11853493) has the molecular formula C27H34N2O10 and a molecular weight of 546.57 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;(2R)-2-hydroxybutanedioic 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;(2R)-2-hydroxybutanedioic acid
• PubChem CID: 11853493
• Molecular Formula: C27H34N2O10
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1cnc(OC)cc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C[C@@H](O)C(=O)O
• InChI: InChI=1S/C23H28N2O5.C4H6O5/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;5-2(4(8)9)1-3(6)7/h9-13,15,18,26H,5-8H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t13-,15-,18-;2-/m11/s1
• InChIKey: SMHWUPMUAQJSKZ-WUKNRWQOSA-N
• XLogP: 2.26
• TPSA: 177.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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;(2R)-2-hydroxybutanedioic 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;(2R)-2-hydroxybutanedioic acid (CID 11853493) is (2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic 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;(2R)-2-hydroxybutanedioic 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;(2R)-2-hydroxybutanedioic acid is CCOc1cc2c(cc1OC)C(c1cnc(OC)cc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C[C@@H](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;(2R)-2-hydroxybutanedioic acid?

The InChIKey is SMHWUPMUAQJSKZ-WUKNRWQOSA-N. The full InChI is InChI=1S/C23H28N2O5.C4H6O5/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;5-2(4(8)9)1-3(6)7/h9-13,15,18,26H,5-8H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t13-,15-,18-;2-/m11/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;(2R)-2-hydroxybutanedioic acid?

(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic acid has a molecular weight of 546.57 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 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;(2R)-2-hydroxybutanedioic acid is sourced from PubChem (CID 11853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).