(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

C29H41FO7 — CID 67909268

IUPAC(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
SMILESCC(C)OC1(OC(C)C)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/C29H41FO7/c1-16(2)35-29(36-17(3)4)34-15-24(33)28(37-29)18(5)12-22-21-9-8-19-13-20(31)10-11-25(19,6)27(21,30)23(32)14-26(22,28)7/h10-11,13,16-18,21-23,32H,8-9,12,14-15H2,1-7H3/t18-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeyTWSVXQKAZAGGFO-YHLLFSIBSA-N
MW520.64 g/mol
LogP4.42
Rot. Bonds4

About (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

(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 (PubChem CID 67909268) has the molecular formula C29H41FO7 and a molecular weight of 520.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67909268
Molecular FormulaC29H41FO7
Molecular Weight520.64 g/mol
Exact Mass520.28
IUPAC Name(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
SMILESCC(C)OC1(OC(C)C)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/C29H41FO7/c1-16(2)35-29(36-17(3)4)34-15-24(33)28(37-29)18(5)12-22-21-9-8-19-13-20(31)10-11-25(19,6)27(21,30)23(32)14-26(22,28)7/h10-11,13,16-18,21-23,32H,8-9,12,14-15H2,1-7H3/t18-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeyTWSVXQKAZAGGFO-YHLLFSIBSA-N
XLogP4.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid
CID 100940190
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 12962441
(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
ethane;[2-[(8S,9R,10S,11S,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]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9S,10S,11S,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]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,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]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[2-[(8S,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]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OC1(OC(C)C)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)-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?
The InChIKey is TWSVXQKAZAGGFO-YHLLFSIBSA-N. The full InChI is InChI=1S/C29H41FO7/c1-16(2)35-29(36-17(3)4)34-15-24(33)28(37-29)18(5)12-22-21-9-8-19-13-20(31)10-11-25(19,6)27(21,30)23(32)14-26(22,28)7/h10-11,13,16-18,21-23,32H,8-9,12,14-15H2,1-7H3/t18-,21+,22+,23+,25+,26+,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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)-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 is sourced from PubChem (CID 67909268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).