(7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C37H43N3O4 — CID 10257897

About (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 10257897) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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: (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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: 10257897
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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=CCN1CCC23c4c5ccc(O)c4OC2/C(=N/N=C2\CCC4C6CCc7cc(O)ccc7C6CCC24C)CCC3(O)C1C5
• InChI: InChI=1S/C37H43N3O4/c1-3-17-40-18-16-36-32-22-5-10-29(42)33(32)44-34(36)28(13-15-37(36,43)31(40)20-22)38-39-30-11-9-27-26-7-4-21-19-23(41)6-8-24(21)25(26)12-14-35(27,30)2/h3,5-6,8,10,19,25-27,31,34,41-43H,1,4,7,9,11-18,20H2,2H3/b38-28+,39-30+
• InChIKey: DRVTVHVHXZVOOZ-MSAKQJQZSA-N
• XLogP: 5.79
• TPSA: 97.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 10257897) is (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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=CCN1CCC23c4c5ccc(O)c4OC2/C(=N/N=C2\CCC4C6CCc7cc(O)ccc7C6CCC24C)CCC3(O)C1C5.

What is the InChIKey of (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 DRVTVHVHXZVOOZ-MSAKQJQZSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-3-17-40-18-16-36-32-22-5-10-29(42)33(32)44-34(36)28(13-15-37(36,43)31(40)20-22)38-39-30-11-9-27-26-7-4-21-19-23(41)6-8-24(21)25(26)12-14-35(27,30)2/h3,5-6,8,10,19,25-27,31,34,41-43H,1,4,7,9,11-18,20H2,2H3/b38-28+,39-30+.

What are the key properties of (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 593.77 g/mol, XLogP of 5.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-7-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 10257897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).