N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide

C35H49N5O7 — CID 124897477

About N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide

N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide (PubChem CID 124897477) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
• PubChem CID: 124897477
• Molecular Formula: C35H49N5O7
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.36
• IUPAC Name: N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
• SMILES: CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C35H49N5O7/c1-20(19-36-22(3)41)6-11-32(43)21(2)33-30(38-37-29-10-8-24(39(44)45)17-31(29)40(46)47)18-28-26-9-7-23-16-25(42)12-14-34(23,4)27(26)13-15-35(28,33)5/h7-8,10,17,20-21,25-28,33,37,42H,6,9,11-16,18-19H2,1-5H3,(H,36,41)/b38-30+/t20-,21+,25+,26+,27-,28-,33-,34+,35+/m1/s1
• InChIKey: SUWHMNAUNKVHPZ-MCKOGWJHSA-N
• XLogP: 6.58
• TPSA: 177.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

The IUPAC name of N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide (CID 124897477) is N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide.

What is the SMILES notation for N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

The canonical SMILES for N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide is CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

The InChIKey is SUWHMNAUNKVHPZ-MCKOGWJHSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-20(19-36-22(3)41)6-11-32(43)21(2)33-30(38-37-29-10-8-24(39(44)45)17-31(29)40(46)47)18-28-26-9-7-23-16-25(42)12-14-34(23,4)27(26)13-15-35(28,33)5/h7-8,10,17,20-21,25-28,33,37,42H,6,9,11-16,18-19H2,1-5H3,(H,36,41)/b38-30+/t20-,21+,25+,26+,27-,28-,33-,34+,35+/m1/s1.

What are the key properties of N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide has a molecular weight of 651.81 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide is sourced from PubChem (CID 124897477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).