[(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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

C30H34F3N2O5+ — CID 70221423

IUPAC[(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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)C
InChIInChI=1S/C30H33F3N2O5/c1-17(36)39-25-16-23(37)19-15-22-20-10-7-11-24-28(20,12-13-35(22,2)3)26(19)29(25,40-24)34-27(38)21(30(31,32)33)14-18-8-5-4-6-9-18/h4-6,8-9,14,16,20,22,24,26H,7,10-13,15H2,1-3H3,(H-,34,37,38)/p+1/t20-,22+,24-,26?,28+,29?/m0/s1
InChIKeyLZBNHUMJCCLPDJ-SKYVKTNPSA-O
MW559.61 g/mol
LogP4.77
Rot. Bonds4

About [(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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-3,3-dimethyl-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 70221423) has the molecular formula C30H34F3N2O5+ and a molecular weight of 559.61 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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-3,3-dimethyl-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 CID70221423
Molecular FormulaC30H34F3N2O5+
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Name[(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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)C
InChIInChI=1S/C30H33F3N2O5/c1-17(36)39-25-16-23(37)19-15-22-20-10-7-11-24-28(20,12-13-35(22,2)3)26(19)29(25,40-24)34-27(38)21(30(31,32)33)14-18-8-5-4-6-9-18/h4-6,8-9,14,16,20,22,24,26H,7,10-13,15H2,1-3H3,(H-,34,37,38)/p+1/t20-,22+,24-,26?,28+,29?/m0/s1
InChIKeyLZBNHUMJCCLPDJ-SKYVKTNPSA-O
XLogP4.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.77
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-3,3-dimethyl-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-3,3-dimethyl-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-3,3-dimethyl-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 70221423) is [(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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-3,3-dimethyl-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-3,3-dimethyl-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)C.
What is the InChIKey of [(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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 LZBNHUMJCCLPDJ-SKYVKTNPSA-O. The full InChI is InChI=1S/C30H33F3N2O5/c1-17(36)39-25-16-23(37)19-15-22-20-10-7-11-24-28(20,12-13-35(22,2)3)26(19)29(25,40-24)34-27(38)21(30(31,32)33)14-18-8-5-4-6-9-18/h4-6,8-9,14,16,20,22,24,26H,7,10-13,15H2,1-3H3,(H-,34,37,38)/p+1/t20-,22+,24-,26?,28+,29?/m0/s1.
What are the key properties of [(4R,4aR,7aS,12bS)-11-hydroxy-3,3-dimethyl-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-3,3-dimethyl-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 559.61 g/mol, XLogP of 4.77, 4 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-3,3-dimethyl-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 70221423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).