[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C32H44FNO2 — CID 53360424

IUPAC[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/c2ccc(F)cc2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44FNO2/c1-21(35)36-30-23(18-22-6-9-25(33)10-7-22)19-29-27-11-8-24-20-26(34-16-4-5-17-34)12-14-31(24,2)28(27)13-15-32(29,30)3/h6-7,9-10,18,24,26-30H,4-5,8,11-17,19-20H2,1-3H3/b23-18+/t24-,26-,27+,28-,29-,30-,31-,32-/m0/s1
InChIKeyOKIOGBJXRIRDHM-QCDSWQILSA-N
MW493.71 g/mol
LogP7.26
Rot. Bonds3

About [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 53360424) has the molecular formula C32H44FNO2 and a molecular weight of 493.71 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID53360424
Molecular FormulaC32H44FNO2
Molecular Weight493.71 g/mol
Exact Mass493.34
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/c2ccc(F)cc2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44FNO2/c1-21(35)36-30-23(18-22-6-9-25(33)10-7-22)19-29-27-11-8-24-20-26(34-16-4-5-17-34)12-14-31(24,2)28(27)13-15-32(29,30)3/h6-7,9-10,18,24,26-30H,4-5,8,11-17,19-20H2,1-3H3/b23-18+/t24-,26-,27+,28-,29-,30-,31-,32-/m0/s1
InChIKeyOKIOGBJXRIRDHM-QCDSWQILSA-N
XLogP7.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 56640211
[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 5471013
(5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 34685346
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897247
[(3S,5R,8S,9S,10R,13R,14R,16E,17R)-17-acetyloxy-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90350258
(4aS,4bR,6aS,8R,10aR,10bS,12aS)-10a,12a-dimethyl-8-pyrrolidin-1-yl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 12807583
[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 177477579
[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
(4aS,4bR,6aS,8R,10aR,10bS,12aS)-10a,12a-dimethyl-8-pyrrolidin-1-yl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydronaphtho[2,1-f]quinoline
CID 12807586
[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
CID 90451115
(5S,8R,9S,10S,13S,14S,16E,17R)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567196
(5R,8R,9S,10S,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567199

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 53360424) is [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1/C(=C/c2ccc(F)cc2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OKIOGBJXRIRDHM-QCDSWQILSA-N. The full InChI is InChI=1S/C32H44FNO2/c1-21(35)36-30-23(18-22-6-9-25(33)10-7-22)19-29-27-11-8-24-20-26(34-16-4-5-17-34)12-14-31(24,2)28(27)13-15-32(29,30)3/h6-7,9-10,18,24,26-30H,4-5,8,11-17,19-20H2,1-3H3/b23-18+/t24-,26-,27+,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 493.71 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 53360424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).