4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide

C30H37BrN2O6 — CID 124904405

About 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide

4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide (PubChem CID 124904405) has the molecular formula C30H37BrN2O6 and a molecular weight of 601.54 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide
• PubChem CID: 124904405
• Molecular Formula: C30H37BrN2O6
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.18
• IUPAC Name: 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3ccc(Br)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C30H37BrN2O6/c1-27-10-7-23-24(30(27,38)13-9-22(27)19-14-25(35)39-16-19)8-12-29(37)15-21(34)6-11-28(23,29)17-32-33-26(36)18-2-4-20(31)5-3-18/h2-5,14,17,21-24,34,37-38H,6-13,15-16H2,1H3,(H,33,36)/b32-17-/t21-,22+,23+,24-,27-,28+,29+,30-/m1/s1
• InChIKey: BBIBEWFLADSSMB-QBPIFNJNSA-N
• XLogP: 3.88
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide?

The IUPAC name of 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide (CID 124904405) is 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide?

The canonical SMILES for 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3ccc(Br)cc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1.

What is the InChIKey of 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide?

The InChIKey is BBIBEWFLADSSMB-QBPIFNJNSA-N. The full InChI is InChI=1S/C30H37BrN2O6/c1-27-10-7-23-24(30(27,38)13-9-22(27)19-14-25(35)39-16-19)8-12-29(37)15-21(34)6-11-28(23,29)17-32-33-26(36)18-2-4-20(31)5-3-18/h2-5,14,17,21-24,34,37-38H,6-13,15-16H2,1H3,(H,33,36)/b32-17-/t21-,22+,23+,24-,27-,28+,29+,30-/m1/s1.

What are the key properties of 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide?

4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide has a molecular weight of 601.54 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide is sourced from PubChem (CID 124904405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).