(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C34H38N4O6 — CID 5479908

About (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 5479908) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 5479908
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: CN1CCC23c4c5ccc(O)c4OC2/C(=N\N=C2\CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5
• InChI: InChI=1S/C34H38N4O6/c1-37-13-11-31-25-17-3-5-21(39)27(25)43-29(31)19(7-9-33(31,41)23(37)15-17)35-36-20-8-10-34(42)24-16-18-4-6-22(40)28-26(18)32(34,30(20)44-28)12-14-38(24)2/h3-6,23-24,29-30,39-42H,7-16H2,1-2H3/b35-19-,36-20-
• InChIKey: WKXKOQQVFYOJBC-ZIVFCYQMSA-N
• XLogP: 2.16
• TPSA: 130.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 5479908) is (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is CN1CCC23c4c5ccc(O)c4OC2/C(=N\N=C2\CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5.

What is the InChIKey of (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is WKXKOQQVFYOJBC-ZIVFCYQMSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-37-13-11-31-25-17-3-5-21(39)27(25)43-29(31)19(7-9-33(31,41)23(37)15-17)35-36-20-8-10-34(42)24-16-18-4-6-22(40)28-26(18)32(34,30(20)44-28)12-14-38(24)2/h3-6,23-24,29-30,39-42H,7-16H2,1-2H3/b35-19-,36-20-.

What are the key properties of (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 598.70 g/mol, XLogP of 2.16, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 5479908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).