2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide

C39H34N2O9 — CID 57227176

About 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide

2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide (PubChem CID 57227176) has the molecular formula C39H34N2O9 and a molecular weight of 674.71 g/mol. Its IUPAC name is 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide
• PubChem CID: 57227176
• Molecular Formula: C39H34N2O9
• Molecular Weight: 674.71 g/mol
• Exact Mass: 674.23
• IUPAC Name: 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide
• SMILES: CN1CC[C@]23c4c5ccc(OCC(=O)Nc6ccc7c(c6)C6(OC7=O)c7ccc(O)cc7Oc7cc(O)ccc76)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C39H34N2O9/c1-41-13-12-38-24-9-10-29(44)36(38)49-35-30(11-2-19(34(35)38)14-28(24)41)47-18-33(45)40-20-3-6-23-27(15-20)39(50-37(23)46)25-7-4-21(42)16-31(25)48-32-17-22(43)5-8-26(32)39/h2-8,11,15-17,24,28-29,36,42-44H,9-10,12-14,18H2,1H3,(H,40,45)/t24-,28+,29-,36-,38-/m0/s1
• InChIKey: WJNDIPGLGKUSGQ-NHYHSVNBSA-N
• XLogP: 4.71
• TPSA: 147.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide?

The IUPAC name of 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide (CID 57227176) is 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide.

What is the SMILES notation for 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide?

The canonical SMILES for 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide is CN1CC[C@]23c4c5ccc(OCC(=O)Nc6ccc7c(c6)C6(OC7=O)c7ccc(O)cc7Oc7cc(O)ccc76)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5.

What is the InChIKey of 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide?

The InChIKey is WJNDIPGLGKUSGQ-NHYHSVNBSA-N. The full InChI is InChI=1S/C39H34N2O9/c1-41-13-12-38-24-9-10-29(44)36(38)49-35-30(11-2-19(34(35)38)14-28(24)41)47-18-33(45)40-20-3-6-23-27(15-20)39(50-37(23)46)25-7-4-21(42)16-31(25)48-32-17-22(43)5-8-26(32)39/h2-8,11,15-17,24,28-29,36,42-44H,9-10,12-14,18H2,1H3,(H,40,45)/t24-,28+,29-,36-,38-/m0/s1.

What are the key properties of 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide?

2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide has a molecular weight of 674.71 g/mol, XLogP of 4.71, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)acetamide is sourced from PubChem (CID 57227176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).