(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C25H27NO4 — CID 53318970

IUPAC(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O
InChIInChI=1S/C25H27NO4/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(6-3-15)26(29)30/h2-3,5-7,9,12-13,21-24,27-28H,4,8,10-11,14H2,1H3/b17-12+/t21-,22-,23+,24+,25+/m1/s1
InChIKeyHKVOYFRRZULPDD-PDQRKMNRSA-N
MW405.49 g/mol
LogP5.21
Rot. Bonds2

About (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53318970) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID53318970
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O
InChIInChI=1S/C25H27NO4/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(6-3-15)26(29)30/h2-3,5-7,9,12-13,21-24,27-28H,4,8,10-11,14H2,1H3/b17-12+/t21-,22-,23+,24+,25+/m1/s1
InChIKeyHKVOYFRRZULPDD-PDQRKMNRSA-N
XLogP5.21
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
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,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 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 (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53318970) is (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HKVOYFRRZULPDD-PDQRKMNRSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(6-3-15)26(29)30/h2-3,5-7,9,12-13,21-24,27-28H,4,8,10-11,14H2,1H3/b17-12+/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 405.49 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53318970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).