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

C26H32N2O9 — CID 160896351

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

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid (PubChem CID 160896351) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
• PubChem CID: 160896351
• Molecular Formula: C26H32N2O9
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)C[C@H](O)C(=O)O
• InChI: InChI=1S/C22H26N2O4.C4H6O5/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)24-22(17(15)11-19(20)26-2)13-5-8-21(27-3)23-12-13;5-2(4(8)9)1-3(6)7/h5,8,10-12,14,16,18,25H,4,6-7,9H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t14-,16-,18-;2-/m10/s1
• InChIKey: SOXQMTZHZWKJTM-VSLSLIDHSA-N
• XLogP: 2.25
• TPSA: 168.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid (CID 160896351) is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid.

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

The canonical SMILES for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid is CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=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)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid?

The InChIKey is SOXQMTZHZWKJTM-VSLSLIDHSA-N. The full InChI is InChI=1S/C22H26N2O4.C4H6O5/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)24-22(17(15)11-19(20)26-2)13-5-8-21(27-3)23-12-13;5-2(4(8)9)1-3(6)7/h5,8,10-12,14,16,18,25H,4,6-7,9H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/t14-,16-,18-;2-/m10/s1.

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

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid has a molecular weight of 516.55 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 160896351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).