(8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

C28H32O3 — CID 57206987

IUPAC(8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCCOc1ccc(C=C2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C28H32O3/c1-4-31-22-8-5-18(6-9-22)15-19-16-25-23-10-7-20-17-21(29)11-13-27(20,2)24(23)12-14-28(25,3)26(19)30/h5-6,8-9,11,13,15,17,23-25H,4,7,10,12,14,16H2,1-3H3/t23-,24+,25+,27+,28+/m1/s1
InChIKeyJSJOBANRLAIUMD-MJBIDBNXSA-N
MW416.56 g/mol
LogP5.96
Rot. Bonds3

About (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57206987) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57206987
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCCOc1ccc(C=C2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C28H32O3/c1-4-31-22-8-5-18(6-9-22)15-19-16-25-23-10-7-20-17-21(29)11-13-27(20,2)24(23)12-14-28(25,3)26(19)30/h5-6,8-9,11,13,15,17,23-25H,4,7,10,12,14,16H2,1-3H3/t23-,24+,25+,27+,28+/m1/s1
InChIKeyJSJOBANRLAIUMD-MJBIDBNXSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[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)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57206987) is (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is CCOc1ccc(C=C2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1.
What is the InChIKey of (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JSJOBANRLAIUMD-MJBIDBNXSA-N. The full InChI is InChI=1S/C28H32O3/c1-4-31-22-8-5-18(6-9-22)15-19-16-25-23-10-7-20-17-21(29)11-13-27(20,2)24(23)12-14-28(25,3)26(19)30/h5-6,8-9,11,13,15,17,23-25H,4,7,10,12,14,16H2,1-3H3/t23-,24+,25+,27+,28+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 416.56 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57206987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).