sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C24H28NNaO9 — CID 71314934

About sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 71314934) has the molecular formula C24H28NNaO9 and a molecular weight of 500.49 g/mol. Its IUPAC name is sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 71314934
• Molecular Formula: C24H28NNaO9
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.19
• IUPAC Name: sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: [2H]C([2H])([2H])N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)C(O)[C@H]2O)C=C[C@H]3[C@@H]1C5.[Na+]
• InChI: InChI=1S/C24H29NO9.Na/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25;/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30);/q;+1/p-1/t11-,12-,14-,16?,17-,18+,20-,21-,23+,24-;/m0./s1/i1D3
• InChIKey: PXJIWCXZTGPMDS-WNCZEZBLSA-M
• XLogP: -4.91
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 71314934) is sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is [2H]C([2H])([2H])N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)C(O)[C@H]2O)C=C[C@H]3[C@@H]1C5.[Na+].

What is the InChIKey of sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is PXJIWCXZTGPMDS-WNCZEZBLSA-M. The full InChI is InChI=1S/C24H29NO9.Na/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25;/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30);/q;+1/p-1/t11-,12-,14-,16?,17-,18+,20-,21-,23+,24-;/m0./s1/i1D3;.

What are the key properties of sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 500.49 g/mol, XLogP of -4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S,5R,6R)-6-[[(4S,4aR,7S,7aR,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 71314934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).