(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C22H26F8O2 — CID 87879836

IUPAC(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(C(F)(F)F)=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H26F8O2/c1-17-8-7-15(31)16(20(23,24)25)14(17)4-3-11-12(17)5-9-18(2)13(11)6-10-19(18,32)21(26,27)22(28,29)30/h11-13,32H,3-10H2,1-2H3/t11-,12-,13+,17-,18+,19?/m1/s1
InChIKeyAXRMRMXOTBUZGB-SRPYJJBNSA-N
MW474.43 g/mol
LogP6.38
Rot. Bonds1

About (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 87879836) has the molecular formula C22H26F8O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID87879836
Molecular FormulaC22H26F8O2
Molecular Weight474.43 g/mol
Exact Mass474.18
IUPAC Name(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(C(F)(F)F)=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H26F8O2/c1-17-8-7-15(31)16(20(23,24)25)14(17)4-3-11-12(17)5-9-18(2)13(11)6-10-19(18,32)21(26,27)22(28,29)30/h11-13,32H,3-10H2,1-2H3/t11-,12-,13+,17-,18+,19?/m1/s1
InChIKeyAXRMRMXOTBUZGB-SRPYJJBNSA-N
XLogP6.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10180422
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879910
(1S,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 91603838
(8R,9S,10R,13S,14S,17R)-4-chloro-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15485743
(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87879839
2-[(8S,9R,10R,13R,14S)-4-(1-amino-2-methylpropan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
CID 67767077
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 72585633
(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 126968889

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 87879836) is (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C(C(F)(F)F)=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is AXRMRMXOTBUZGB-SRPYJJBNSA-N. The full InChI is InChI=1S/C22H26F8O2/c1-17-8-7-15(31)16(20(23,24)25)14(17)4-3-11-12(17)5-9-18(2)13(11)6-10-19(18,32)21(26,27)22(28,29)30/h11-13,32H,3-10H2,1-2H3/t11-,12-,13+,17-,18+,19?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 474.43 g/mol, XLogP of 6.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87879836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).