S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide

C25H34F3NO4S — CID 144898994

IUPACS-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide
SMILESCCC(N)=O.C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)SCF
InChIInChI=1S/C22H27F3O3S.C3H7NO/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,25)17(27)9-20(13,2)18(11)19(28)29-10-23;1-2-3(4)5/h4-5,7,11,13-14,16-18,27H,6,8-10H2,1-3H3;2H2,1H3,(H2,4,5)/t11-,13+,14?,16+,17+,18-,20+,21+,22+;/m1./s1
InChIKeyXYCRZRSHZTYONO-VUSCVWORSA-N
MW501.61 g/mol
LogP4.24
Rot. Bonds3

About S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide

S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide (PubChem CID 144898994) has the molecular formula C25H34F3NO4S and a molecular weight of 501.61 g/mol. Its IUPAC name is S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide.

Molecular Properties

Compound NameS-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide
PubChem CID144898994
Molecular FormulaC25H34F3NO4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC NameS-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide
SMILESCCC(N)=O.C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)SCF
InChIInChI=1S/C22H27F3O3S.C3H7NO/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,25)17(27)9-20(13,2)18(11)19(28)29-10-23;1-2-3(4)5/h4-5,7,11,13-14,16-18,27H,6,8-10H2,1-3H3;2H2,1H3,(H2,4,5)/t11-,13+,14?,16+,17+,18-,20+,21+,22+;/m1./s1
InChIKeyXYCRZRSHZTYONO-VUSCVWORSA-N
XLogP4.24
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide with MolForge

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Related Compounds

(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
methyl (6S,9R,10S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 143220868
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70360360
2-aminoacetic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 66808858
2-aminobutanoic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 69106020
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-9,10,13,16-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 167014421
(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
CID 143257796
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233203
S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate
CID 153400166

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide?
The IUPAC name of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide (CID 144898994) is S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide.
What is the SMILES notation for S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide?
The canonical SMILES for S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide is CCC(N)=O.C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)SCF.
What is the InChIKey of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide?
The InChIKey is XYCRZRSHZTYONO-VUSCVWORSA-N. The full InChI is InChI=1S/C22H27F3O3S.C3H7NO/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,25)17(27)9-20(13,2)18(11)19(28)29-10-23;1-2-3(4)5/h4-5,7,11,13-14,16-18,27H,6,8-10H2,1-3H3;2H2,1H3,(H2,4,5)/t11-,13+,14?,16+,17+,18-,20+,21+,22+;/m1./s1.
What are the key properties of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide?
S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide has a molecular weight of 501.61 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide is sourced from PubChem (CID 144898994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).