6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C43H36Cl2N6O8 — CID 57210379

About 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 57210379) has the molecular formula C43H36Cl2N6O8 and a molecular weight of 835.70 g/mol. Its IUPAC name is 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 57210379
• Molecular Formula: C43H36Cl2N6O8
• Molecular Weight: 835.70 g/mol
• Exact Mass: 834.20
• IUPAC Name: 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CN1CC[C@]23c4c5c(Cl)cc(OCCCNc6nc(Cl)nc(Nc7ccc8c(c7)C(=O)OC87c8ccc(O)cc8Oc8cc(O)ccc87)n6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C43H36Cl2N6O8/c1-51-13-11-42-26-9-10-31(54)37(42)58-36-34(19-29(44)24(35(36)42)18-30(26)51)56-14-2-12-46-40-48-39(45)49-41(50-40)47-20-3-6-25-23(15-20)38(55)59-43(25)27-7-4-21(52)16-32(27)57-33-17-22(53)5-8-28(33)43/h3-10,15-17,19,26,30-31,37,52-54H,2,11-14,18H2,1H3,(H2,46,47,48,49,50)/t26-,30+,31-,37-,42-/m0/s1
• InChIKey: OFTGSLFCSZBHIM-QNOQTECOSA-N
• XLogP: 6.59
• TPSA: 180.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 57210379) is 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CN1CC[C@]23c4c5c(Cl)cc(OCCCNc6nc(Cl)nc(Nc7ccc8c(c7)C(=O)OC87c8ccc(O)cc8Oc8cc(O)ccc87)n6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is OFTGSLFCSZBHIM-QNOQTECOSA-N. The full InChI is InChI=1S/C43H36Cl2N6O8/c1-51-13-11-42-26-9-10-31(54)37(42)58-36-34(19-29(44)24(35(36)42)18-30(26)51)56-14-2-12-46-40-48-39(45)49-41(50-40)47-20-3-6-25-23(15-20)38(55)59-43(25)27-7-4-21(52)16-32(27)57-33-17-22(53)5-8-28(33)43/h3-10,15-17,19,26,30-31,37,52-54H,2,11-14,18H2,1H3,(H2,46,47,48,49,50)/t26-,30+,31-,37-,42-/m0/s1.

What are the key properties of 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?

6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 835.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 57210379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).