N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide

C34H48N2O5SSi — CID 59933959

IUPACN-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN([C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O[Si](C)(C)C(C)(C)C)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C34H48N2O5SSi/c1-32(2,3)43(5,6)41-27-15-14-25-20-28-34(37)17-16-26(35(4)42(38,39)22-24-10-8-7-9-11-24)31-33(34,29(25)30(27)40-31)18-19-36(28)21-23-12-13-23/h7-11,14-15,23,26,28,31,37H,12-13,16-22H2,1-6H3/t26-,28-,31-,33-,34+/m0/s1
InChIKeyCQRHFVXWPGYMEE-NGTCDYLMSA-N
MW624.92 g/mol
LogP5.47
Rot. Bonds8

About N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide

N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide (PubChem CID 59933959) has the molecular formula C34H48N2O5SSi and a molecular weight of 624.92 g/mol. Its IUPAC name is N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide
PubChem CID59933959
Molecular FormulaC34H48N2O5SSi
Molecular Weight624.92 g/mol
Exact Mass624.31
IUPAC NameN-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN([C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O[Si](C)(C)C(C)(C)C)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C34H48N2O5SSi/c1-32(2,3)43(5,6)41-27-15-14-25-20-28-34(37)17-16-26(35(4)42(38,39)22-24-10-8-7-9-11-24)31-33(34,29(25)30(27)40-31)18-19-36(28)21-23-12-13-23/h7-11,14-15,23,26,28,31,37H,12-13,16-22H2,1-6H3/t26-,28-,31-,33-,34+/m0/s1
InChIKeyCQRHFVXWPGYMEE-NGTCDYLMSA-N
XLogP5.47
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide with MolForge

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Related Compounds

N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 70219601
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266955
(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 67155029
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 67669165
[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266919
N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylbenzamide
CID 59933949
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 131723002
[(4R,4aS,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266998
N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-phenoxyacetamide
CID 59934033
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70219623

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide (CID 59933959) is N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide is CN([C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O[Si](C)(C)C(C)(C)C)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide?
The InChIKey is CQRHFVXWPGYMEE-NGTCDYLMSA-N. The full InChI is InChI=1S/C34H48N2O5SSi/c1-32(2,3)43(5,6)41-27-15-14-25-20-28-34(37)17-16-26(35(4)42(38,39)22-24-10-8-7-9-11-24)31-33(34,29(25)30(27)40-31)18-19-36(28)21-23-12-13-23/h7-11,14-15,23,26,28,31,37H,12-13,16-22H2,1-6H3/t26-,28-,31-,33-,34+/m0/s1.
What are the key properties of N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide?
N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 624.92 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 59933959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).