[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate

C33H40F3N2O5+ — CID 70221354

IUPAC[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate
SMILESCC(=O)OC1=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC(NC(=O)C(=Cc6ccccc6)C(F)(F)F)(C(O)=C1)C2[C@@]54CC[N+]3(C)CC(C)C
InChIInChI=1S/C33H39F3N2O5/c1-19(2)18-38(4)14-13-31-23-11-8-12-28(31)43-32(27(40)17-26(42-20(3)39)22(29(31)32)16-25(23)38)37-30(41)24(33(34,35)36)15-21-9-6-5-7-10-21/h5-7,9-10,15,17,19,23,25,28-29H,8,11-14,16,18H2,1-4H3,(H-,37,40,41)/p+1/t23-,25+,28-,29?,31+,32?,38?/m0/s1
InChIKeyXHJLKRYUBCXXDW-CDEBHENGSA-O
MW601.69 g/mol
LogP5.80
Rot. Bonds6

About [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate

[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate (PubChem CID 70221354) has the molecular formula C33H40F3N2O5+ and a molecular weight of 601.69 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate
PubChem CID70221354
Molecular FormulaC33H40F3N2O5+
Molecular Weight601.69 g/mol
Exact Mass601.29
IUPAC Name[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate
SMILESCC(=O)OC1=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC(NC(=O)C(=Cc6ccccc6)C(F)(F)F)(C(O)=C1)C2[C@@]54CC[N+]3(C)CC(C)C
InChIInChI=1S/C33H39F3N2O5/c1-19(2)18-38(4)14-13-31-23-11-8-12-28(31)43-32(27(40)17-26(42-20(3)39)22(29(31)32)16-25(23)38)37-30(41)24(33(34,35)36)15-21-9-6-5-7-10-21/h5-7,9-10,15,17,19,23,25,28-29H,8,11-14,16,18H2,1-4H3,(H-,37,40,41)/p+1/t23-,25+,28-,29?,31+,32?,38?/m0/s1
InChIKeyXHJLKRYUBCXXDW-CDEBHENGSA-O
XLogP5.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.80
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)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate?
The IUPAC name of [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate (CID 70221354) is [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate.
What is the SMILES notation for [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate?
The canonical SMILES for [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate is CC(=O)OC1=C2C[C@@H]3[C@@H]4CCC[C@@H]5OC(NC(=O)C(=Cc6ccccc6)C(F)(F)F)(C(O)=C1)C2[C@@]54CC[N+]3(C)CC(C)C.
What is the InChIKey of [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate?
The InChIKey is XHJLKRYUBCXXDW-CDEBHENGSA-O. The full InChI is InChI=1S/C33H39F3N2O5/c1-19(2)18-38(4)14-13-31-23-11-8-12-28(31)43-32(27(40)17-26(42-20(3)39)22(29(31)32)16-25(23)38)37-30(41)24(33(34,35)36)15-21-9-6-5-7-10-21/h5-7,9-10,15,17,19,23,25,28-29H,8,11-14,16,18H2,1-4H3,(H-,37,40,41)/p+1/t23-,25+,28-,29?,31+,32?,38?/m0/s1.
What are the key properties of [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate?
[(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate has a molecular weight of 601.69 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-3-(2-methylpropyl)-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-11-yl] acetate is sourced from PubChem (CID 70221354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).