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

C25H33FO5 — CID 91605909

IUPAC(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESC[C@@H]1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OC(C)(C)OCC2=O
InChIInChI=1S/C25H33FO5/c1-14-10-18-17-7-6-15-11-16(27)8-9-22(15,4)24(17,26)19(28)12-23(18,5)25(14)20(29)13-30-21(2,3)31-25/h6,8-9,14,17-19,28H,7,10-13H2,1-5H3/t14-,17?,18?,19+,22+,23+,24+,25+/m1/s1
InChIKeyZLHLHQCLOUMMBS-XHAMYZCFSA-N
MW432.53 g/mol
LogP3.69
Rot. Bonds

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

(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 91605909) has the molecular formula C25H33FO5 and a molecular weight of 432.53 g/mol. Its IUPAC name is (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
PubChem CID91605909
Molecular FormulaC25H33FO5
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESC[C@@H]1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OC(C)(C)OCC2=O
InChIInChI=1S/C25H33FO5/c1-14-10-18-17-7-6-15-11-16(27)8-9-22(15,4)24(17,26)19(28)12-23(18,5)25(14)20(29)13-30-21(2,3)31-25/h6,8-9,14,17-19,28H,7,10-13H2,1-5H3/t14-,17?,18?,19+,22+,23+,24+,25+/m1/s1
InChIKeyZLHLHQCLOUMMBS-XHAMYZCFSA-N
XLogP3.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91604910
CID 91156427
CID 91156427
(9R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91155380
[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91024624
[2-[(9R,11S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 91485365
(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'-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
[2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate
CID 91470632
11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid
CID 90969543
(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
1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 91319581
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 90858724

Frequently Asked Questions

What is the IUPAC name of (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (CID 91605909) is (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.
What is the SMILES notation for (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is C[C@@H]1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OC(C)(C)OCC2=O.
What is the InChIKey of (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is ZLHLHQCLOUMMBS-XHAMYZCFSA-N. The full InChI is InChI=1S/C25H33FO5/c1-14-10-18-17-7-6-15-11-16(27)8-9-22(15,4)24(17,26)19(28)12-23(18,5)25(14)20(29)13-30-21(2,3)31-25/h6,8-9,14,17-19,28H,7,10-13H2,1-5H3/t14-,17?,18?,19+,22+,23+,24+,25+/m1/s1.
What are the key properties of (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 432.53 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 91605909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).