tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate

C55H74N2O11S — CID 162025845

IUPACtert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate
SMILESC.C.CCC(C)c1ccc(C(=O)CCCOCCN(C(=O)OC(C)(C)C)c2ccc(C[N+]3(C)CC[C@]45c6c7ccc(OC)c6O[C@H]4C(=O)CC[C@@]5(O)[C@H]3C7)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H59N2O8.C7H8O3S.2CH4/c1-8-30(2)32-13-15-33(16-14-32)36(49)10-9-26-54-27-24-47(43(51)56-44(3,4)5)35-18-11-31(12-19-35)29-48(6)25-23-45-40-34-17-20-38(53-7)41(40)55-42(45)37(50)21-22-46(45,52)39(48)28-34;1-6-2-4-7(5-3-6)11(8,9)10;;/h11-20,30,39,42,52H,8-10,21-29H2,1-7H3;2-5H,1H3,(H,8,9,10);2*1H4/q+1;;;/p-1/t30?,39-,42+,45+,46-,48?;;;/m1.../s1
InChIKeyPMVWBUGASRRWOS-PLHQUOJPSA-M
MW971.27 g/mol
LogP9.87
Rot. Bonds15

About tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate

tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate (PubChem CID 162025845) has the molecular formula C55H74N2O11S and a molecular weight of 971.27 g/mol. Its IUPAC name is tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate
PubChem CID162025845
Molecular FormulaC55H74N2O11S
Molecular Weight971.27 g/mol
Exact Mass970.50
IUPAC Nametert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate
SMILESC.C.CCC(C)c1ccc(C(=O)CCCOCCN(C(=O)OC(C)(C)C)c2ccc(C[N+]3(C)CC[C@]45c6c7ccc(OC)c6O[C@H]4C(=O)CC[C@@]5(O)[C@H]3C7)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H59N2O8.C7H8O3S.2CH4/c1-8-30(2)32-13-15-33(16-14-32)36(49)10-9-26-54-27-24-47(43(51)56-44(3,4)5)35-18-11-31(12-19-35)29-48(6)25-23-45-40-34-17-20-38(53-7)41(40)55-42(45)37(50)21-22-46(45,52)39(48)28-34;1-6-2-4-7(5-3-6)11(8,9)10;;/h11-20,30,39,42,52H,8-10,21-29H2,1-7H3;2-5H,1H3,(H,8,9,10);2*1H4/q+1;;;/p-1/t30?,39-,42+,45+,46-,48?;;;/m1.../s1
InChIKeyPMVWBUGASRRWOS-PLHQUOJPSA-M
XLogP9.87
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.27
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate?
The IUPAC name of tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate (CID 162025845) is tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate is C.C.CCC(C)c1ccc(C(=O)CCCOCCN(C(=O)OC(C)(C)C)c2ccc(C[N+]3(C)CC[C@]45c6c7ccc(OC)c6O[C@H]4C(=O)CC[C@@]5(O)[C@H]3C7)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate?
The InChIKey is PMVWBUGASRRWOS-PLHQUOJPSA-M. The full InChI is InChI=1S/C46H59N2O8.C7H8O3S.2CH4/c1-8-30(2)32-13-15-33(16-14-32)36(49)10-9-26-54-27-24-47(43(51)56-44(3,4)5)35-18-11-31(12-19-35)29-48(6)25-23-45-40-34-17-20-38(53-7)41(40)55-42(45)37(50)21-22-46(45,52)39(48)28-34;1-6-2-4-7(5-3-6)11(8,9)10;;/h11-20,30,39,42,52H,8-10,21-29H2,1-7H3;2-5H,1H3,(H,8,9,10);2*1H4/q+1;;;/p-1/t30?,39-,42+,45+,46-,48?;;;/m1.../s1.
What are the key properties of tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate?
tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate has a molecular weight of 971.27 g/mol, XLogP of 9.87, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]methyl]phenyl]-N-[2-[4-(4-butan-2-ylphenyl)-4-oxobutoxy]ethyl]carbamate;methane;4-methylbenzenesulfonate is sourced from PubChem (CID 162025845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).