2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid

C28H36N2O7S — CID 87772607

About 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid

2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid (PubChem CID 87772607) has the molecular formula C28H36N2O7S and a molecular weight of 544.67 g/mol. Its IUPAC name is 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid
• PubChem CID: 87772607
• Molecular Formula: C28H36N2O7S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(N2CC4=C(CCCC4)C2=O)CCC3(O)[C@H]1C5.CS(=O)(=O)O
• InChI: InChI=1S/C27H32N2O4.CH4O3S/c1-2-12-28-13-11-26-22-16-7-8-20(30)23(22)33-24(26)19(9-10-27(26,32)21(28)14-16)29-15-17-5-3-4-6-18(17)25(29)31;1-5(2,3)4/h2,7-8,19,21,24,30,32H,1,3-6,9-15H2;1H3,(H,2,3,4)/t19?,21-,24+,26+,27?;/m1./s1
• InChIKey: GVGJNPMUHNKGLV-DBFUQLCDSA-N
• XLogP: 2.32
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid?

The IUPAC name of 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid (CID 87772607) is 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid.

What is the SMILES notation for 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid?

The canonical SMILES for 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(N2CC4=C(CCCC4)C2=O)CCC3(O)[C@H]1C5.CS(=O)(=O)O.

What is the InChIKey of 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid?

The InChIKey is GVGJNPMUHNKGLV-DBFUQLCDSA-N. The full InChI is InChI=1S/C27H32N2O4.CH4O3S/c1-2-12-28-13-11-26-22-16-7-8-20(30)23(22)33-24(26)19(9-10-27(26,32)21(28)14-16)29-15-17-5-3-4-6-18(17)25(29)31;1-5(2,3)4/h2,7-8,19,21,24,30,32H,1,3-6,9-15H2;1H3,(H,2,3,4)/t19?,21-,24+,26+,27?;/m1./s1.

What are the key properties of 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid?

2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid has a molecular weight of 544.67 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid is sourced from PubChem (CID 87772607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).