bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate

C40H40N2O10S2 — CID 46235365

About bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate

bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate (PubChem CID 46235365) has the molecular formula C40H40N2O10S2 and a molecular weight of 772.90 g/mol. Its IUPAC name is bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate.

Molecular Properties

• Compound Name: bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate
• PubChem CID: 46235365
• Molecular Formula: C40H40N2O10S2
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.21
• IUPAC Name: bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate
• SMILES: CN1CC[C@]23c4c5ccc(OS(=O)(=O)c6ccccc6S(=O)(=O)Oc6ccc7c8c6O[C@H]6[C@@H](O)C=C[C@H]9[C@@H](C7)N(C)CC[C@@]896)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C40H40N2O10S2/c1-41-17-15-39-23-9-11-27(43)37(39)49-35-29(13-7-21(33(35)39)19-25(23)41)51-53(45,46)31-5-3-4-6-32(31)54(47,48)52-30-14-8-22-20-26-24-10-12-28(44)38-40(24,16-18-42(26)2)34(22)36(30)50-38/h3-14,23-28,37-38,43-44H,15-20H2,1-2H3/t23-,24-,25+,26+,27-,28-,37-,38-,39-,40-/m0/s1
• InChIKey: ATBZOIMOJJGFPP-DXXGPIMYSA-N
• XLogP: 2.83
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate?

The IUPAC name of bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate (CID 46235365) is bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate.

What is the SMILES notation for bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate?

The canonical SMILES for bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate is CN1CC[C@]23c4c5ccc(OS(=O)(=O)c6ccccc6S(=O)(=O)Oc6ccc7c8c6O[C@H]6[C@@H](O)C=C[C@H]9[C@@H](C7)N(C)CC[C@@]896)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate?

The InChIKey is ATBZOIMOJJGFPP-DXXGPIMYSA-N. The full InChI is InChI=1S/C40H40N2O10S2/c1-41-17-15-39-23-9-11-27(43)37(39)49-35-29(13-7-21(33(35)39)19-25(23)41)51-53(45,46)31-5-3-4-6-32(31)54(47,48)52-30-14-8-22-20-26-24-10-12-28(44)38-40(24,16-18-42(26)2)34(22)36(30)50-38/h3-14,23-28,37-38,43-44H,15-20H2,1-2H3/t23-,24-,25+,26+,27-,28-,37-,38-,39-,40-/m0/s1.

What are the key properties of bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate?

bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate has a molecular weight of 772.90 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,2-disulfonate is sourced from PubChem (CID 46235365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).