(E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide

C31H39N2O6+ — CID 59932527

About (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide

(E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide (PubChem CID 59932527) has the molecular formula C31H39N2O6+ and a molecular weight of 535.66 g/mol. Its IUPAC name is (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide
• PubChem CID: 59932527
• Molecular Formula: C31H39N2O6+
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.28
• IUPAC Name: (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide
• SMILES: Cc1oc(/C=C/C(=O)N(C)[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(O)CC3CC3)[C@H]2O6)c(C)c1C
• InChI: InChI=1S/C31H38N2O6/c1-17-18(2)24(38-19(17)3)9-10-26(35)32(4)22-11-12-31(36)25-15-21-7-8-23(34)28-27(21)30(31,29(22)39-28)13-14-33(25,37)16-20-5-6-20/h7-10,20,22,25,29,36-37H,5-6,11-16H2,1-4H3/p+1/b10-9+/t22-,25-,29-,30-,31+,33?/m0/s1
• InChIKey: PWKUEMCSCZTRDT-SZGYMBGSSA-O
• XLogP: 3.92
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide (CID 59932527) is (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide is Cc1oc(/C=C/C(=O)N(C)[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(O)CC3CC3)[C@H]2O6)c(C)c1C.

What is the InChIKey of (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide?

The InChIKey is PWKUEMCSCZTRDT-SZGYMBGSSA-O. The full InChI is InChI=1S/C31H38N2O6/c1-17-18(2)24(38-19(17)3)9-10-26(35)32(4)22-11-12-31(36)25-15-21-7-8-23(34)28-27(21)30(31,29(22)39-28)13-14-33(25,37)16-20-5-6-20/h7-10,20,22,25,29,36-37H,5-6,11-16H2,1-4H3/p+1/b10-9+/t22-,25-,29-,30-,31+,33?/m0/s1.

What are the key properties of (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide?

(E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide has a molecular weight of 535.66 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 59932527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).