(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H32F3NO2 — CID 123555649

IUPAC(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C=CC(F)(F)F
InChIInChI=1S/C32H32F3NO2/c1-30-18-27(21-6-4-20(5-7-21)23-3-2-16-36-19-23)29-25-11-9-24(37)17-22(25)8-10-26(29)28(30)12-13-31(30,38)14-15-32(33,34)35/h2-7,14-17,19,26-28,38H,8-13,18H2,1H3/t26?,27-,28?,30+,31-/m1/s1
InChIKeyTWTLYODUQMBXHB-CGRHBJHBSA-N
MW519.61 g/mol
LogP7.50
Rot. Bonds3

About (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123555649) has the molecular formula C32H32F3NO2 and a molecular weight of 519.61 g/mol. Its IUPAC name is (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123555649
Molecular FormulaC32H32F3NO2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C=CC(F)(F)F
InChIInChI=1S/C32H32F3NO2/c1-30-18-27(21-6-4-20(5-7-21)23-3-2-16-36-19-23)29-25-11-9-24(37)17-22(25)8-10-26(29)28(30)12-13-31(30,38)14-15-32(33,34)35/h2-7,14-17,19,26-28,38H,8-13,18H2,1H3/t26?,27-,28?,30+,31-/m1/s1
InChIKeyTWTLYODUQMBXHB-CGRHBJHBSA-N
XLogP7.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 123555649) is (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C=CC(F)(F)F.
What is the InChIKey of (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is TWTLYODUQMBXHB-CGRHBJHBSA-N. The full InChI is InChI=1S/C32H32F3NO2/c1-30-18-27(21-6-4-20(5-7-21)23-3-2-16-36-19-23)29-25-11-9-24(37)17-22(25)8-10-26(29)28(30)12-13-31(30,38)14-15-32(33,34)35/h2-7,14-17,19,26-28,38H,8-13,18H2,1H3/t26?,27-,28?,30+,31-/m1/s1.
What are the key properties of (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 519.61 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123555649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).