[2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C36H39F4NO4 — CID 20728062

IUPAC[2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C[C@@H](c5ccc(N6CCCCC6)cc5)C4=C3CC[C@@]21C
InChIInChI=1S/C36H39F4NO4/c1-22(42)45-21-32(44)35(14-15-36(38,39)40)13-11-30-28-20-31(37)29-19-25(43)18-27(33(29)26(28)10-12-34(30,35)2)23-6-8-24(9-7-23)41-16-4-3-5-17-41/h6-9,19,27-28,30-31H,3-5,10-13,16-18,20-21H2,1-2H3/t27-,28+,30-,31?,34-,35-/m0/s1
InChIKeyLLBICSQHAWRFKI-FTMAGUFZSA-N
MW625.70 g/mol
LogP7.21
Rot. Bonds5

About [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 20728062) has the molecular formula C36H39F4NO4 and a molecular weight of 625.70 g/mol. Its IUPAC name is [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID20728062
Molecular FormulaC36H39F4NO4
Molecular Weight625.70 g/mol
Exact Mass625.28
IUPAC Name[2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C[C@@H](c5ccc(N6CCCCC6)cc5)C4=C3CC[C@@]21C
InChIInChI=1S/C36H39F4NO4/c1-22(42)45-21-32(44)35(14-15-36(38,39)40)13-11-30-28-20-31(37)29-19-25(43)18-27(33(29)26(28)10-12-34(30,35)2)23-6-8-24(9-7-23)41-16-4-3-5-17-41/h6-9,19,27-28,30-31H,3-5,10-13,16-18,20-21H2,1-2H3/t27-,28+,30-,31?,34-,35-/m0/s1
InChIKeyLLBICSQHAWRFKI-FTMAGUFZSA-N
XLogP7.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 20728062) is [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)C[C@@H](c5ccc(N6CCCCC6)cc5)C4=C3CC[C@@]21C.
What is the InChIKey of [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is LLBICSQHAWRFKI-FTMAGUFZSA-N. The full InChI is InChI=1S/C36H39F4NO4/c1-22(42)45-21-32(44)35(14-15-36(38,39)40)13-11-30-28-20-31(37)29-19-25(43)18-27(33(29)26(28)10-12-34(30,35)2)23-6-8-24(9-7-23)41-16-4-3-5-17-41/h6-9,19,27-28,30-31H,3-5,10-13,16-18,20-21H2,1-2H3/t27-,28+,30-,31?,34-,35-/m0/s1.
What are the key properties of [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 625.70 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,8S,13S,14S,17S)-6-fluoro-13-methyl-3-oxo-1-(4-piperidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 20728062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).