[2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid

C36H37Cl2N2O9P — CID 126576305

About [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid

[2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid (PubChem CID 126576305) has the molecular formula C36H37Cl2N2O9P and a molecular weight of 743.58 g/mol. Its IUPAC name is [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid
• PubChem CID: 126576305
• Molecular Formula: C36H37Cl2N2O9P
• Molecular Weight: 743.58 g/mol
• Exact Mass: 742.16
• IUPAC Name: [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid
• SMILES: O=C(CP(=O)(O)O)Oc1ccc2c3c1OC1[C@H](OC(=O)Cc4ccccc4Nc4c(Cl)cccc4Cl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C36H37Cl2N2O9P/c37-23-5-3-6-24(38)32(23)39-25-7-2-1-4-21(25)17-29(41)48-27-12-13-36(43)28-16-22-10-11-26(47-30(42)19-50(44,45)46)33-31(22)35(36,34(27)49-33)14-15-40(28)18-20-8-9-20/h1-7,10-11,20,27-28,34,39,43H,8-9,12-19H2,(H2,44,45,46)/t27-,28-,34?,35+,36-/m1/s1
• InChIKey: GJAVJBQDAZKRAJ-VTWHQQONSA-N
• XLogP: 5.54
• TPSA: 154.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid?

The IUPAC name of [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid (CID 126576305) is [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid is O=C(CP(=O)(O)O)Oc1ccc2c3c1OC1[C@H](OC(=O)Cc4ccccc4Nc4c(Cl)cccc4Cl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid?

The InChIKey is GJAVJBQDAZKRAJ-VTWHQQONSA-N. The full InChI is InChI=1S/C36H37Cl2N2O9P/c37-23-5-3-6-24(38)32(23)39-25-7-2-1-4-21(25)17-29(41)48-27-12-13-36(43)28-16-22-10-11-26(47-30(42)19-50(44,45)46)33-31(22)35(36,34(27)49-33)14-15-40(28)18-20-8-9-20/h1-7,10-11,20,27-28,34,39,43H,8-9,12-19H2,(H2,44,45,46)/t27-,28-,34?,35+,36-/m1/s1.

What are the key properties of [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid?

[2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid has a molecular weight of 743.58 g/mol, XLogP of 5.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,4aS,7R,12bS)-3-(cyclopropylmethyl)-7-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 126576305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).