(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C28H38O2 — CID 124903344

IUPAC(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C28H38O2/c1-4-30-22-11-8-19(9-12-22)17-20-18-25-23-13-10-21-7-5-6-15-27(21,2)24(23)14-16-28(25,3)26(20)29/h8-9,11-12,17,21,23-25H,4-7,10,13-16,18H2,1-3H3/b20-17-/t21-,23+,24-,25-,27+,28+/m1/s1
InChIKeyGQZPOAUVKZAMQR-JBWAWTCQSA-N
MW406.61 g/mol
LogP7.08
Rot. Bonds3

About (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 124903344) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID124903344
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C28H38O2/c1-4-30-22-11-8-19(9-12-22)17-20-18-25-23-13-10-21-7-5-6-15-27(21,2)24(23)14-16-28(25,3)26(20)29/h8-9,11-12,17,21,23-25H,4-7,10,13-16,18H2,1-3H3/b20-17-/t21-,23+,24-,25-,27+,28+/m1/s1
InChIKeyGQZPOAUVKZAMQR-JBWAWTCQSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 51426752
(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71964066
(5R,8S,9R,10R,13S,14R,16E)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916470
(5S,8S,9R,10S,13R,14R,16E)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898874
4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163146580
(5S,8R,9S,10S,13R,14R,16E)-10,13-dimethyl-16-(1H-pyrrol-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11895966
(5S,8R,9S,10S,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567328
(16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6424463
16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71834213
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11891900
(5S,8S,9R,10S,13R,14R,16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897762
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-fluorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124764937

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 124903344) is (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCOc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1.
What is the InChIKey of (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GQZPOAUVKZAMQR-JBWAWTCQSA-N. The full InChI is InChI=1S/C28H38O2/c1-4-30-22-11-8-19(9-12-22)17-20-18-25-23-13-10-21-7-5-6-15-27(21,2)24(23)14-16-28(25,3)26(20)29/h8-9,11-12,17,21,23-25H,4-7,10,13-16,18H2,1-3H3/b20-17-/t21-,23+,24-,25-,27+,28+/m1/s1.
What are the key properties of (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 406.61 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 124903344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).