3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide

C32H42N2O6 — CID 124904427

About 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide

3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide (PubChem CID 124904427) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide
• PubChem CID: 124904427
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)CCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C32H42N2O6/c1-29-13-10-25-26(32(29,39)16-12-24(29)22-17-28(37)40-19-22)11-15-31(38)18-23(35)9-14-30(25,31)20-33-34-27(36)8-7-21-5-3-2-4-6-21/h2-6,17,20,23-26,35,38-39H,7-16,18-19H2,1H3,(H,34,36)/b33-20-/t23-,24+,25+,26-,29-,30+,31+,32+/m1/s1
• InChIKey: IRXHUJRVDQRQOD-AGJHRHOCSA-N
• XLogP: 3.43
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.43
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 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide?

The IUPAC name of 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide (CID 124904427) is 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide.

What is the SMILES notation for 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide?

The canonical SMILES for 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)CCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1.

What is the InChIKey of 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide?

The InChIKey is IRXHUJRVDQRQOD-AGJHRHOCSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-29-13-10-25-26(32(29,39)16-12-24(29)22-17-28(37)40-19-22)11-15-31(38)18-23(35)9-14-30(25,31)20-33-34-27(36)8-7-21-5-3-2-4-6-21/h2-6,17,20,23-26,35,38-39H,7-16,18-19H2,1H3,(H,34,36)/b33-20-/t23-,24+,25+,26-,29-,30+,31+,32+/m1/s1.

What are the key properties of 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide?

3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide has a molecular weight of 550.70 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,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]propanamide is sourced from PubChem (CID 124904427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).