[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C35H40N2O5 — CID 20639117

About [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 20639117) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 20639117
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2cccc(C)c2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C35H40N2O5/c1-6-15-36-16-14-35-26-11-12-27(37(20-21(2)3)31(40)13-10-24-9-7-8-22(4)17-24)34(35)42-33-30(41-23(5)38)19-29(39)25(32(33)35)18-28(26)36/h6-9,17,19,21,26-28,34,39H,1,11-12,14-16,18,20H2,2-5H3/t26-,27-,28+,34-,35-/m0/s1
• InChIKey: PUCHFEPAGIUJPL-RAGANDHCSA-N
• XLogP: 4.76
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 20639117) is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2cccc(C)c2)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is PUCHFEPAGIUJPL-RAGANDHCSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-6-15-36-16-14-35-26-11-12-27(37(20-21(2)3)31(40)13-10-24-9-7-8-22(4)17-24)34(35)42-33-30(41-23(5)38)19-29(39)25(32(33)35)18-28(26)36/h6-9,17,19,21,26-28,34,39H,1,11-12,14-16,18,20H2,2-5H3/t26-,27-,28+,34-,35-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 568.71 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 20639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).