(8R,9S,10R,13S,14S)-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 15926854

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C=C(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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/t21-,22-,24-,25-,26-/m0/s1
InChIKeyWBRDFWVUFXXXKI-AEFDYNLKSA-N
MW419.52 g/mol
LogP5.38
Rot. Bonds3

About (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15926854) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-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 Name(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID15926854
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C=C(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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/t21-,22-,24-,25-,26-/m0/s1
InChIKeyWBRDFWVUFXXXKI-AEFDYNLKSA-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 (8R,9S,10R,13S,14S)-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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-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 (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 15926854) is (8R,9S,10R,13S,14S)-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 (8R,9S,10R,13S,14S)-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 (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C=C(Cc1ccc([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-[(4-nitrophenyl)methyl]-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WBRDFWVUFXXXKI-AEFDYNLKSA-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/t21-,22-,24-,25-,26-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-7-[(4-nitrophenyl)methyl]-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-[(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 (8R,9S,10R,13S,14S)-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 15926854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).