[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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

C32H36N2O5 — CID 70221035

IUPAC[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(C)C(=O)C=Cc2cccc(C)c2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C32H36N2O5/c1-5-14-34-15-13-32-23-10-11-24(33(4)28(37)12-9-21-8-6-7-19(2)16-21)31(32)39-30-27(38-20(3)35)18-26(36)22(29(30)32)17-25(23)34/h5-9,12,16,18,23-25,31,36H,1,10-11,13-15,17H2,2-4H3/t23-,24-,25+,31-,32-/m0/s1
InChIKeyKNUMLNCUZKMNLS-LHECBUNRSA-N
MW528.65 g/mol
LogP4.39
Rot. Bonds6

About [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 70221035) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 CID70221035
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC(C)=O)c4O[C@H]2[C@@H](N(C)C(=O)C=Cc2cccc(C)c2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C32H36N2O5/c1-5-14-34-15-13-32-23-10-11-24(33(4)28(37)12-9-21-8-6-7-19(2)16-21)31(32)39-30-27(38-20(3)35)18-26(36)22(29(30)32)17-25(23)34/h5-9,12,16,18,23-25,31,36H,1,10-11,13-15,17H2,2-4H3/t23-,24-,25+,31-,32-/m0/s1
InChIKeyKNUMLNCUZKMNLS-LHECBUNRSA-N
XLogP4.39
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 with MolForge

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219691
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)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 70220051
[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639092
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 70220235
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70220335
[(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
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 70220323
[(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70239504
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 22884316
[(4R,4aR,7S,7aS,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 67671763
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639090
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57113876

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 70221035) is [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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(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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 KNUMLNCUZKMNLS-LHECBUNRSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-5-14-34-15-13-32-23-10-11-24(33(4)28(37)12-9-21-8-6-7-19(2)16-21)31(32)39-30-27(38-20(3)35)18-26(36)22(29(30)32)17-25(23)34/h5-9,12,16,18,23-25,31,36H,1,10-11,13-15,17H2,2-4H3/t23-,24-,25+,31-,32-/m0/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 528.65 g/mol, XLogP of 4.39, 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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]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 70221035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).