(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C27H31NO4 — CID 102068514

About (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-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-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 102068514) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-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-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 102068514
• Molecular Formula: C27H31NO4
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.23
• IUPAC Name: (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-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](CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C27H31NO4/c1-26-13-11-21(29)16-19(26)15-18(6-3-17-4-7-20(8-5-17)28(31)32)25-22-9-10-24(30)27(22,2)14-12-23(25)26/h4-5,7-8,11,13,16,18,22-23,25H,3,6,9-10,12,14-15H2,1-2H3/t18-,22+,23+,25+,26+,27+/m1/s1
• InChIKey: SACZGWYCTHJDED-YWRXSOOUSA-N
• XLogP: 5.63
• TPSA: 77.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.63
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-[2-(4-nitrophenyl)ethyl]-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-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 102068514) is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-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-[2-(4-nitrophenyl)ethyl]-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-[2-(4-nitrophenyl)ethyl]-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](CCc1ccc([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-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is SACZGWYCTHJDED-YWRXSOOUSA-N. The full InChI is InChI=1S/C27H31NO4/c1-26-13-11-21(29)16-19(26)15-18(6-3-17-4-7-20(8-5-17)28(31)32)25-22-9-10-24(30)27(22,2)14-12-23(25)26/h4-5,7-8,11,13,16,18,22-23,25H,3,6,9-10,12,14-15H2,1-2H3/t18-,22+,23+,25+,26+,27+/m1/s1.

What are the key properties of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-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-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 433.55 g/mol, XLogP of 5.63, 4 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-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 102068514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).