[(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

C37H40F3N2O5+ — CID 70221535

IUPAC[(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
SMILESCC(=O)OC1=CC(O)=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC1(NC(=O)C(=Cc1ccccc1)C(F)(F)F)C2[C@@]54CC[N+]3(C)CCc1ccccc1
InChIInChI=1S/C37H39F3N2O5/c1-23(43)46-32-22-30(44)26-21-29-27-14-9-15-31-35(27,17-19-42(29,2)18-16-24-10-5-3-6-11-24)33(26)36(32,47-31)41-34(45)28(37(38,39)40)20-25-12-7-4-8-13-25/h3-8,10-13,20,22,27,29,31,33H,9,14-19,21H2,1-2H3,(H-,41,44,45)/p+1/t27-,29+,31-,33?,35+,36?,42?/m0/s1
InChIKeyUWVMVBYBTCWRJI-IBMDXWRISA-O
MW649.73 g/mol
LogP6.38
Rot. Bonds7

About [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

[(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (PubChem CID 70221535) has the molecular formula C37H40F3N2O5+ and a molecular weight of 649.73 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
PubChem CID70221535
Molecular FormulaC37H40F3N2O5+
Molecular Weight649.73 g/mol
Exact Mass649.29
IUPAC Name[(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
SMILESCC(=O)OC1=CC(O)=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC1(NC(=O)C(=Cc1ccccc1)C(F)(F)F)C2[C@@]54CC[N+]3(C)CCc1ccccc1
InChIInChI=1S/C37H39F3N2O5/c1-23(43)46-32-22-30(44)26-21-29-27-14-9-15-31-35(27,17-19-42(29,2)18-16-24-10-5-3-6-11-24)33(26)36(32,47-31)41-34(45)28(37(38,39)40)20-25-12-7-4-8-13-25/h3-8,10-13,20,22,27,29,31,33H,9,14-19,21H2,1-2H3,(H-,41,44,45)/p+1/t27-,29+,31-,33?,35+,36?,42?/m0/s1
InChIKeyUWVMVBYBTCWRJI-IBMDXWRISA-O
XLogP6.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
The IUPAC name of [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (CID 70221535) is [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.
What is the SMILES notation for [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
The canonical SMILES for [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is CC(=O)OC1=CC(O)=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC1(NC(=O)C(=Cc1ccccc1)C(F)(F)F)C2[C@@]54CC[N+]3(C)CCc1ccccc1.
What is the InChIKey of [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
The InChIKey is UWVMVBYBTCWRJI-IBMDXWRISA-O. The full InChI is InChI=1S/C37H39F3N2O5/c1-23(43)46-32-22-30(44)26-21-29-27-14-9-15-31-35(27,17-19-42(29,2)18-16-24-10-5-3-6-11-24)33(26)36(32,47-31)41-34(45)28(37(38,39)40)20-25-12-7-4-8-13-25/h3-8,10-13,20,22,27,29,31,33H,9,14-19,21H2,1-2H3,(H-,41,44,45)/p+1/t27-,29+,31-,33?,35+,36?,42?/m0/s1.
What are the key properties of [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
[(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate has a molecular weight of 649.73 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aS,12bS)-11-hydroxy-3-methyl-3-(2-phenylethyl)-8a-[[3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-1,2,4,4a,5,6,7,7a,12a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is sourced from PubChem (CID 70221535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).