(4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C37H52N2O3 — CID 70267990

About (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 70267990) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 70267990
• Molecular Formula: C37H52N2O3
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.40
• IUPAC Name: (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(CCCCC)CCCCCCc2ccccc2)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C37H52N2O3/c1-4-6-13-24-38(25-14-8-7-10-15-28-16-11-9-12-17-28)30-20-21-37(40)32-27-29-18-19-31(41-3)34-33(29)36(37,35(30)42-34)22-26-39(32)23-5-2/h5,9,11-12,16-19,30,32,35,40H,2,4,6-8,10,13-15,20-27H2,1,3H3/t30-,32-,35+,36+,37-/m1/s1
• InChIKey: NUTWRTLESFUYOV-GAFAXQLVSA-N
• XLogP: 6.70
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The IUPAC name of (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 70267990) is (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The canonical SMILES for (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(CCCCC)CCCCCCc2ccccc2)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The InChIKey is NUTWRTLESFUYOV-GAFAXQLVSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-4-6-13-24-38(25-14-8-7-10-15-28-16-11-9-12-17-28)30-20-21-37(40)32-27-29-18-19-31(41-3)34-33(29)36(37,35(30)42-34)22-26-39(32)23-5-2/h5,9,11-12,16-19,30,32,35,40H,2,4,6-8,10,13-15,20-27H2,1,3H3/t30-,32-,35+,36+,37-/m1/s1.

What are the key properties of (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

(4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 572.83 g/mol, XLogP of 6.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 70267990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).