11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne

C31H38F2O2 — CID 145342665

IUPAC11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne
SMILESC#CC(C)C.CCc1cc(F)c(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)c(F)c1
InChIInChI=1S/C26H30F2O2.C5H8/c1-3-14-10-21(27)25(22(28)11-14)19-13-26(2)20(8-9-23(26)30)18-6-4-15-12-16(29)5-7-17(15)24(18)19;1-4-5(2)3/h10-12,18-20,23,30H,3-9,13H2,1-2H3;1,5H,2-3H3
InChIKeyNNOHJBAGACXAAC-UHFFFAOYSA-N
MW480.64 g/mol
LogP7.06
Rot. Bonds2

About 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne

11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne (PubChem CID 145342665) has the molecular formula C31H38F2O2 and a molecular weight of 480.64 g/mol. Its IUPAC name is 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne.

Molecular Properties

Compound Name11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne
PubChem CID145342665
Molecular FormulaC31H38F2O2
Molecular Weight480.64 g/mol
Exact Mass480.28
IUPAC Name11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne
SMILESC#CC(C)C.CCc1cc(F)c(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)c(F)c1
InChIInChI=1S/C26H30F2O2.C5H8/c1-3-14-10-21(27)25(22(28)11-14)19-13-26(2)20(8-9-23(26)30)18-6-4-15-12-16(29)5-7-17(15)24(18)19;1-4-5(2)3/h10-12,18-20,23,30H,3-9,13H2,1-2H3;1,5H,2-3H3
InChIKeyNNOHJBAGACXAAC-UHFFFAOYSA-N
XLogP7.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne?
The IUPAC name of 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne (CID 145342665) is 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne.
What is the SMILES notation for 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne?
The canonical SMILES for 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne is C#CC(C)C.CCc1cc(F)c(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)c(F)c1.
What is the InChIKey of 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne?
The InChIKey is NNOHJBAGACXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O2.C5H8/c1-3-14-10-21(27)25(22(28)11-14)19-13-26(2)20(8-9-23(26)30)18-6-4-15-12-16(29)5-7-17(15)24(18)19;1-4-5(2)3/h10-12,18-20,23,30H,3-9,13H2,1-2H3;1,5H,2-3H3.
What are the key properties of 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne?
11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne has a molecular weight of 480.64 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3-methylbut-1-yne is sourced from PubChem (CID 145342665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).