(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C28H33NO4 — CID 102068516

About (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 102068516) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 102068516
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C28H33NO4/c1-27-14-12-22(30)17-20(27)16-19(5-3-4-18-6-8-21(9-7-18)29(32)33)26-23-10-11-25(31)28(23,2)15-13-24(26)27/h6-9,12,14,17,19,23-24,26H,3-5,10-11,13,15-16H2,1-2H3/t19-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: BREBSGFQAQMNJM-MANLUGHYSA-N
• XLogP: 6.02
• TPSA: 77.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 102068516) is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is BREBSGFQAQMNJM-MANLUGHYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-27-14-12-22(30)17-20(27)16-19(5-3-4-18-6-8-21(9-7-18)29(32)33)26-23-10-11-25(31)28(23,2)15-13-24(26)27/h6-9,12,14,17,19,23-24,26H,3-5,10-11,13,15-16H2,1-2H3/t19-,23+,24+,26+,27+,28+/m1/s1.

What are the key properties of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 447.58 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 102068516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).