(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C27H31NO4 — CID 15926856

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C=C(CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=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/h4-5,7-8,15-16,22-23,25H,3,6,9-14H2,1-2H3/t22-,23-,25-,26-,27-/m0/s1
InChIKeyZPVDGPIFJNHZML-CVSNDOPFSA-N
MW433.55 g/mol
LogP5.77
Rot. Bonds4

About (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15926856) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID15926856
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C=C(CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=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/h4-5,7-8,15-16,22-23,25H,3,6,9-14H2,1-2H3/t22-,23-,25-,26-,27-/m0/s1
InChIKeyZPVDGPIFJNHZML-CVSNDOPFSA-N
XLogP5.77
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 15926856) is (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C=C(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 (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ZPVDGPIFJNHZML-CVSNDOPFSA-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/h4-5,7-8,15-16,22-23,25H,3,6,9-14H2,1-2H3/t22-,23-,25-,26-,27-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 433.55 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 15926856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).