2-hydroxy-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]benzamide

C30H38N2O7 — CID 124904461

About 2-hydroxy-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]benzamide

2-hydroxy-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]benzamide (PubChem CID 124904461) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-hydroxy-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]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-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]benzamide
• PubChem CID: 124904461
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-hydroxy-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]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)c3ccccc3O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C30H38N2O7/c1-27-10-7-22-23(30(27,38)13-9-21(27)18-14-25(35)39-16-18)8-12-29(37)15-19(33)6-11-28(22,29)17-31-32-26(36)20-4-2-3-5-24(20)34/h2-5,14,17,19,21-23,33-34,37-38H,6-13,15-16H2,1H3,(H,32,36)/b31-17-/t19-,21+,22+,23-,27-,28+,29+,30+/m1/s1
• InChIKey: OSYNIELXSXHLKV-HYDBBTTESA-N
• XLogP: 2.82
• TPSA: 148.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
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 2-hydroxy-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]benzamide?

The IUPAC name of 2-hydroxy-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]benzamide (CID 124904461) is 2-hydroxy-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]benzamide.

What is the SMILES notation for 2-hydroxy-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]benzamide?

The canonical SMILES for 2-hydroxy-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]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)c3ccccc3O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1.

What is the InChIKey of 2-hydroxy-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]benzamide?

The InChIKey is OSYNIELXSXHLKV-HYDBBTTESA-N. The full InChI is InChI=1S/C30H38N2O7/c1-27-10-7-22-23(30(27,38)13-9-21(27)18-14-25(35)39-16-18)8-12-29(37)15-19(33)6-11-28(22,29)17-31-32-26(36)20-4-2-3-5-24(20)34/h2-5,14,17,19,21-23,33-34,37-38H,6-13,15-16H2,1H3,(H,32,36)/b31-17-/t19-,21+,22+,23-,27-,28+,29+,30+/m1/s1.

What are the key properties of 2-hydroxy-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]benzamide?

2-hydroxy-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]benzamide has a molecular weight of 538.64 g/mol, XLogP of 2.82, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-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]benzamide is sourced from PubChem (CID 124904461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).