[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate

C26H32N2O5 — CID 91439112

About [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate

[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate (PubChem CID 91439112) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
• PubChem CID: 91439112
• Molecular Formula: C26H32N2O5
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.23
• IUPAC Name: [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
• SMILES: C[C@]12CCC3C(CC=C4CC(OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@@]43C)C1CCC2N=O
• InChI: InChI=1S/C26H32N2O5/c1-25-13-11-19(33-24(29)16-3-6-18(7-4-16)28(31)32)15-17(25)5-8-20-21-9-10-23(27-30)26(21,2)14-12-22(20)25/h3-7,19-23H,8-15H2,1-2H3/t19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: VFXDBTCMNDQCIT-MTDHOPOQSA-N
• XLogP: 6.22
• TPSA: 98.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?

The IUPAC name of [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate (CID 91439112) is [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate.

What is the SMILES notation for [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?

The canonical SMILES for [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate is C[C@]12CCC3C(CC=C4CC(OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@@]43C)C1CCC2N=O.

What is the InChIKey of [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?

The InChIKey is VFXDBTCMNDQCIT-MTDHOPOQSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-25-13-11-19(33-24(29)16-3-6-18(7-4-16)28(31)32)15-17(25)5-8-20-21-9-10-23(27-30)26(21,2)14-12-22(20)25/h3-7,19-23H,8-15H2,1-2H3/t19?,20?,21?,22?,23?,25-,26-/m0/s1.

What are the key properties of [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate?

[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate has a molecular weight of 452.55 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 91439112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).