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

C25H34N2O11S2 — CID 11855285

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

(2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid (PubChem CID 11855285) has the molecular formula C25H34N2O11S2 and a molecular weight of 602.68 g/mol. Its IUPAC name is (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid.

Molecular Properties

• Compound Name: (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid
• PubChem CID: 11855285
• Molecular Formula: C25H34N2O11S2
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.16
• IUPAC Name: (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=S(=O)(O)CCS(=O)(=O)O
• InChI: InChI=1S/C23H28N2O5.C2H6O6S2/c1-5-30-20-11-15-16-10-13(26)6-8-18(16)24-22(17(15)12-19(20)27-2)14-7-9-21(28-3)25-23(14)29-4;3-9(4,5)1-2-10(6,7)8/h7,9,11-13,16,18,26H,5-6,8,10H2,1-4H3;1-2H2,(H,3,4,5)(H,6,7,8)/t13-,16-,18-;/m1./s1
• InChIKey: NCWSVQOQHAQQDM-ZORIOUSZSA-N
• XLogP: 2.12
• TPSA: 191.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid (CID 11855285) is (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid.

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

The canonical SMILES for (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid is CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1OC)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=S(=O)(O)CCS(=O)(=O)O.

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

The InChIKey is NCWSVQOQHAQQDM-ZORIOUSZSA-N. The full InChI is InChI=1S/C23H28N2O5.C2H6O6S2/c1-5-30-20-11-15-16-10-13(26)6-8-18(16)24-22(17(15)12-19(20)27-2)14-7-9-21(28-3)25-23(14)29-4;3-9(4,5)1-2-10(6,7)8/h7,9,11-13,16,18,26H,5-6,8,10H2,1-4H3;1-2H2,(H,3,4,5)(H,6,7,8)/t13-,16-,18-;/m1./s1.

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

(2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid has a molecular weight of 602.68 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid is sourced from PubChem (CID 11855285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).