(8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol

C25H27N5O7 — CID 87849868

About (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 87849868) has the molecular formula C25H27N5O7 and a molecular weight of 509.52 g/mol. Its IUPAC name is (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 87849868
• Molecular Formula: C25H27N5O7
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.19
• IUPAC Name: (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: COc1cc2c(cc1O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
• InChI: InChI=1S/C25H27N5O7/c1-25-8-7-14-15-12-23(37-2)22(31)11-17(15)20(10-16(14)18(25)4-6-24(25)28-32)27-26-19-5-3-13(29(33)34)9-21(19)30(35)36/h3,5,9,11-12,14,16,18,26,31-32H,4,6-8,10H2,1-2H3/t14-,16-,18+,25+/m1/s1
• InChIKey: MRYOCZRQYYOBCX-LIFKCWCWSA-N
• XLogP: 5.18
• TPSA: 172.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol (CID 87849868) is (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is MRYOCZRQYYOBCX-LIFKCWCWSA-N. The full InChI is InChI=1S/C25H27N5O7/c1-25-8-7-14-15-12-23(37-2)22(31)11-17(15)20(10-16(14)18(25)4-6-24(25)28-32)27-26-19-5-3-13(29(33)34)9-21(19)30(35)36/h3,5,9,11-12,14,16,18,26,31-32H,4,6-8,10H2,1-2H3/t14-,16-,18+,25+/m1/s1.

What are the key properties of (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

(8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 509.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 87849868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).