[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

C40H42F3N2O5+ — CID 67670877

IUPAC[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
SMILESCC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](NC(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)[N+](CCc2ccccc2)(CC(C)C)CC[C@@]341
InChIInChI=1S/C40H41F3N2O5/c1-24(2)23-45(19-17-26-7-5-4-6-8-26)20-18-39-30-14-15-31(44-35(48)16-11-27-9-12-28(13-10-27)40(41,42)43)38(39)50-37-34(49-25(3)46)22-33(47)29(36(37)39)21-32(30)45/h4-10,12-13,22,24,30-32,38H,14-15,17-21,23H2,1-3H3,(H-,44,47,48)/p+1/t30-,31+,32+,38-,39-,45?/m0/s1
InChIKeyGSLCWDOGQUCGTH-XQULNYIPSA-O
MW687.78 g/mol
LogP6.33
Rot. Bonds7

About [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (PubChem CID 67670877) has the molecular formula C40H42F3N2O5+ and a molecular weight of 687.78 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
PubChem CID67670877
Molecular FormulaC40H42F3N2O5+
Molecular Weight687.78 g/mol
Exact Mass687.30
IUPAC Name[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
SMILESCC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](NC(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)[N+](CCc2ccccc2)(CC(C)C)CC[C@@]341
InChIInChI=1S/C40H41F3N2O5/c1-24(2)23-45(19-17-26-7-5-4-6-8-26)20-18-39-30-14-15-31(44-35(48)16-11-27-9-12-28(13-10-27)40(41,42)43)38(39)50-37-34(49-25(3)46)22-33(47)29(36(37)39)21-32(30)45/h4-10,12-13,22,24,30-32,38H,14-15,17-21,23H2,1-3H3,(H-,44,47,48)/p+1/t30-,31+,32+,38-,39-,45?/m0/s1
InChIKeyGSLCWDOGQUCGTH-XQULNYIPSA-O
XLogP6.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-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,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
The IUPAC name of [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (CID 67670877) is [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.
What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](NC(=O)C#Cc4ccc(C(F)(F)F)cc4)CC[C@H]4[C@@H](C2)[N+](CCc2ccccc2)(CC(C)C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
The InChIKey is GSLCWDOGQUCGTH-XQULNYIPSA-O. The full InChI is InChI=1S/C40H41F3N2O5/c1-24(2)23-45(19-17-26-7-5-4-6-8-26)20-18-39-30-14-15-31(44-35(48)16-11-27-9-12-28(13-10-27)40(41,42)43)38(39)50-37-34(49-25(3)46)22-33(47)29(36(37)39)21-32(30)45/h4-10,12-13,22,24,30-32,38H,14-15,17-21,23H2,1-3H3,(H-,44,47,48)/p+1/t30-,31+,32+,38-,39-,45?/m0/s1.
What are the key properties of [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?
[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate has a molecular weight of 687.78 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-methylpropyl)-3-(2-phenylethyl)-7-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is sourced from PubChem (CID 67670877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).