(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione

C27H37FO6 — CID 88792437

IUPAC(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESCCC(C)C1(O)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H37FO6/c1-6-15(2)27(32)33-14-22(31)26(34-27)16(3)11-20-19-8-7-17-12-18(29)9-10-23(17,4)25(19,28)21(30)13-24(20,26)5/h9-10,12,15-16,19-21,30,32H,6-8,11,13-14H2,1-5H3/t15?,16-,19+,20+,21+,23+,24+,25+,26+,27?/m1/s1
InChIKeyPIFJKJRPRMLHOF-DYYKPTJTSA-N
MW476.59 g/mol
LogP3.65
Rot. Bonds2

About (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione

(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 88792437) has the molecular formula C27H37FO6 and a molecular weight of 476.59 g/mol. Its IUPAC name is (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
PubChem CID88792437
Molecular FormulaC27H37FO6
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESCCC(C)C1(O)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H37FO6/c1-6-15(2)27(32)33-14-22(31)26(34-27)16(3)11-20-19-8-7-17-12-18(29)9-10-23(17,4)25(19,28)21(30)13-24(20,26)5/h9-10,12,15-16,19-21,30,32H,6-8,11,13-14H2,1-5H3/t15?,16-,19+,20+,21+,23+,24+,25+,26+,27?/m1/s1
InChIKeyPIFJKJRPRMLHOF-DYYKPTJTSA-N
XLogP3.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[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

(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-9'-fluoro-11'-hydroxy-10',13',16'-trimethyl-2,2-di(propan-2-yloxy)spiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 67909268
(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 88841337
(14R,16S)-9-fluoro-11-hydroxy-10,13,16-trimethylspiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,4'-dioxetane]-3,3'-dione
CID 121448694
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 13338187
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
(9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 126561039
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88841993
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxypropanoyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70438420

Frequently Asked Questions

What is the IUPAC name of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (CID 88792437) is (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[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,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is CCC(C)C1(O)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is PIFJKJRPRMLHOF-DYYKPTJTSA-N. The full InChI is InChI=1S/C27H37FO6/c1-6-15(2)27(32)33-14-22(31)26(34-27)16(3)11-20-19-8-7-17-12-18(29)9-10-23(17,4)25(19,28)21(30)13-24(20,26)5/h9-10,12,15-16,19-21,30,32H,6-8,11,13-14H2,1-5H3/t15?,16-,19+,20+,21+,23+,24+,25+,26+,27?/m1/s1.
What are the key properties of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 476.59 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 88792437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).