4-methoxy-N-[(Z)-[(3R,5R,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

C31H40N2O7 — CID 124904478

About 4-methoxy-N-[(Z)-[(3R,5R,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-methoxy-N-[(Z)-[(3R,5R,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 124904478) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-[(3R,5R,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-methoxy-N-[(Z)-[(3R,5R,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: 124904478
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-methoxy-N-[(Z)-[(3R,5R,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: COc1ccc(C(=O)N/N=C\[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc1
• InChI: InChI=1S/C31H40N2O7/c1-28-11-8-24-25(31(28,38)14-10-23(28)20-15-26(35)40-17-20)9-13-30(37)16-21(34)7-12-29(24,30)18-32-33-27(36)19-3-5-22(39-2)6-4-19/h3-6,15,18,21,23-25,34,37-38H,7-14,16-17H2,1-2H3,(H,33,36)/b32-18-/t21-,23+,24+,25-,28-,29+,30-,31-/m1/s1
• InChIKey: URYMLBRCBBBXTC-MYYYMDLHSA-N
• XLogP: 3.12
• TPSA: 137.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-methoxy-N-[(Z)-[(3R,5R,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-methoxy-N-[(Z)-[(3R,5R,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 124904478) is 4-methoxy-N-[(Z)-[(3R,5R,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-methoxy-N-[(Z)-[(3R,5R,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-methoxy-N-[(Z)-[(3R,5R,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 COc1ccc(C(=O)N/N=C\[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]23O)cc1.

What is the InChIKey of 4-methoxy-N-[(Z)-[(3R,5R,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 URYMLBRCBBBXTC-MYYYMDLHSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-28-11-8-24-25(31(28,38)14-10-23(28)20-15-26(35)40-17-20)9-13-30(37)16-21(34)7-12-29(24,30)18-32-33-27(36)19-3-5-22(39-2)6-4-19/h3-6,15,18,21,23-25,34,37-38H,7-14,16-17H2,1-2H3,(H,33,36)/b32-18-/t21-,23+,24+,25-,28-,29+,30-,31-/m1/s1.

What are the key properties of 4-methoxy-N-[(Z)-[(3R,5R,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-methoxy-N-[(Z)-[(3R,5R,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 552.67 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(Z)-[(3R,5R,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 124904478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).