(4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C38H40N4O5 — CID 118100423

About (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 118100423) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 118100423
• Molecular Formula: C38H40N4O5
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.30
• IUPAC Name: (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\C=C[C@H]4[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)C1C5
• InChI: InChI=1S/C38H40N4O5/c1-3-15-41-17-13-36-23-7-8-24(34(36)46-32-27(43)9-5-21(30(32)36)19-26(23)41)39-40-25-11-12-38(45)29-20-22-6-10-28(44)33-31(22)37(38,35(25)47-33)14-18-42(29)16-4-2/h3-10,23,26,29,34-35,43-45H,1-2,11-20H2/b39-24+,40-25+/t23-,26+,29?,34-,35-,36-,37-,38+/m0/s1
• InChIKey: XDAZSKYSZRCTQS-WURFCNPLSA-N
• XLogP: 3.94
• TPSA: 110.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 118100423) is (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\C=C[C@H]4[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)C1C5.

What is the InChIKey of (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is XDAZSKYSZRCTQS-WURFCNPLSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-3-15-41-17-13-36-23-7-8-24(34(36)46-32-27(43)9-5-21(30(32)36)19-26(23)41)39-40-25-11-12-38(45)29-20-22-6-10-28(44)33-31(22)37(38,35(25)47-33)14-18-42(29)16-4-2/h3-10,23,26,29,34-35,43-45H,1-2,11-20H2/b39-24+,40-25+/t23-,26+,29?,34-,35-,36-,37-,38+/m0/s1.

What are the key properties of (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 632.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aR,7aR,12bS)-9-hydroxy-3-prop-2-enyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 118100423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).