(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione

C25H32F2O6 — CID 13325663

IUPAC(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESCCC1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C25H32F2O6/c1-5-24(31-4)32-13-20(30)23(33-24)9-7-15-16-11-18(26)17-10-14(28)6-8-21(17,2)25(16,27)19(29)12-22(15,23)3/h6,8,10,15-16,18-19,29H,5,7,9,11-13H2,1-4H3/t15-,16-,18-,19-,21-,22-,23-,24?,25-/m0/s1
InChIKeyDTYJFFLDKGGKKV-HTTZWQLNSA-N
MW466.52 g/mol
LogP3.37
Rot. Bonds2

About (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione

(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 13325663) has the molecular formula C25H32F2O6 and a molecular weight of 466.52 g/mol. Its IUPAC name is (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
PubChem CID13325663
Molecular FormulaC25H32F2O6
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESCCC1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C25H32F2O6/c1-5-24(31-4)32-13-20(30)23(33-24)9-7-15-16-11-18(26)17-10-14(28)6-8-21(17,2)25(16,27)19(29)12-22(15,23)3/h6,8,10,15-16,18-19,29H,5,7,9,11-13H2,1-4H3/t15-,16-,18-,19-,21-,22-,23-,24?,25-/m0/s1
InChIKeyDTYJFFLDKGGKKV-HTTZWQLNSA-N
XLogP3.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione with MolForge

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Related Compounds

(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861
(8R,9S,10R,11S,13S,14S,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6713129
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 18394616
(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 67710657
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-ethoxyacetyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146440231
(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 134920208
(1S,2S,4R,8S,9R,11R,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129453210
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 6602170
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58392717
(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143856978
(4R,8S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58653066

Frequently Asked Questions

What is the IUPAC name of (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (CID 13325663) is (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.
What is the SMILES notation for (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is CCC1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)O1.
What is the InChIKey of (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is DTYJFFLDKGGKKV-HTTZWQLNSA-N. The full InChI is InChI=1S/C25H32F2O6/c1-5-24(31-4)32-13-20(30)23(33-24)9-7-15-16-11-18(26)17-10-14(28)6-8-21(17,2)25(16,27)19(29)12-22(15,23)3/h6,8,10,15-16,18-19,29H,5,7,9,11-13H2,1-4H3/t15-,16-,18-,19-,21-,22-,23-,24?,25-/m0/s1.
What are the key properties of (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 466.52 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 13325663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).