[(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate

C37H41N3O8 — CID 88893639

About [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate

[(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate (PubChem CID 88893639) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate
• PubChem CID: 88893639
• Molecular Formula: C37H41N3O8
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.29
• IUPAC Name: [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate
• SMILES: COc1ccc2c3c1O[C@H]1/C(=N/OCC(=O)O[C@H]4C=CC5C6Cc7ccc(O)c8c7[C@@]5(CCN6C)C4O8)CC[C@@]4(O)C(C2)N(C)CC[C@]314
• InChI: InChI=1S/C37H41N3O8/c1-39-14-12-35-21-6-9-26(34(35)47-31-24(41)7-4-19(29(31)35)16-23(21)39)46-28(42)18-45-38-22-10-11-37(43)27-17-20-5-8-25(44-3)32-30(20)36(37,33(22)48-32)13-15-40(27)2/h4-9,21,23,26-27,33-34,41,43H,10-18H2,1-3H3/b38-22+/t21?,23?,26-,27?,33-,34?,35-,36-,37+/m0/s1
• InChIKey: PQXOMHFANHCFEA-VZZCUHJHSA-N
• XLogP: 2.61
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate?

The IUPAC name of [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate (CID 88893639) is [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate.

What is the SMILES notation for [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate?

The canonical SMILES for [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate is COc1ccc2c3c1O[C@H]1/C(=N/OCC(=O)O[C@H]4C=CC5C6Cc7ccc(O)c8c7[C@@]5(CCN6C)C4O8)CC[C@@]4(O)C(C2)N(C)CC[C@]314.

What is the InChIKey of [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate?

The InChIKey is PQXOMHFANHCFEA-VZZCUHJHSA-N. The full InChI is InChI=1S/C37H41N3O8/c1-39-14-12-35-21-6-9-26(34(35)47-31-24(41)7-4-19(29(31)35)16-23(21)39)46-28(42)18-45-38-22-10-11-37(43)27-17-20-5-8-25(44-3)32-30(20)36(37,33(22)48-32)13-15-40(27)2/h4-9,21,23,26-27,33-34,41,43H,10-18H2,1-3H3/b38-22+/t21?,23?,26-,27?,33-,34?,35-,36-,37+/m0/s1.

What are the key properties of [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate?

[(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate has a molecular weight of 655.75 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(E)-[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetate is sourced from PubChem (CID 88893639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).