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

C26H29NO4 — CID 15926853

IUPAC10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C26H29NO4/c1-25-11-9-20(28)15-18(25)14-17(13-16-3-5-19(6-4-16)27(30)31)24-21-7-8-23(29)26(21,2)12-10-22(24)25/h3-6,14-15,21-22,24H,7-13H2,1-2H3
InChIKeyWBRDFWVUFXXXKI-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.38
Rot. Bonds3

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

10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15926853) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID15926853
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C26H29NO4/c1-25-11-9-20(28)15-18(25)14-17(13-16-3-5-19(6-4-16)27(30)31)24-21-7-8-23(29)26(21,2)12-10-22(24)25/h3-6,14-15,21-22,24H,7-13H2,1-2H3
InChIKeyWBRDFWVUFXXXKI-UHFFFAOYSA-N
XLogP5.38
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.38
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 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 15926853) is 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CC12CCC3C(C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CCC43C)C1CCC2=O.
What is the InChIKey of 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WBRDFWVUFXXXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-25-11-9-20(28)15-18(25)14-17(13-16-3-5-19(6-4-16)27(30)31)24-21-7-8-23(29)26(21,2)12-10-22(24)25/h3-6,14-15,21-22,24H,7-13H2,1-2H3.
What are the key properties of 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 419.52 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 15926853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).