(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione

C22H29FO5 — CID 163765874

IUPAC(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@@H]1CC2C3CCC4CC(=O)C=CC4(C)[C@@]3(F)C(=O)CC2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,12-13,15-16,24,28H,4-5,8-11H2,1-3H3/t12-,13?,15?,16?,19?,20?,21+,22+/m1/s1
InChIKeyMCFSIARLEWZLQB-QFFICQGCSA-N
MW392.47 g/mol
LogP2.18
Rot. Bonds2

About (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione

(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 163765874) has the molecular formula C22H29FO5 and a molecular weight of 392.47 g/mol. Its IUPAC name is (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID163765874
Molecular FormulaC22H29FO5
Molecular Weight392.47 g/mol
Exact Mass392.20
IUPAC Name(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@@H]1CC2C3CCC4CC(=O)C=CC4(C)[C@@]3(F)C(=O)CC2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,12-13,15-16,24,28H,4-5,8-11H2,1-3H3/t12-,13?,15?,16?,19?,20?,21+,22+/m1/s1
InChIKeyMCFSIARLEWZLQB-QFFICQGCSA-N
XLogP2.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247
(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 91810681
(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,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
(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
(8S,9R,10S,11S,13S,14S,16S,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;formic acid
CID 175553608
(8S,9R,10S,11S,13S,14S,16S,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;hydrochloride
CID 71082506
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanoic acid
CID 88860719
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328

Frequently Asked Questions

What is the IUPAC name of (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione (CID 163765874) is (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione is C[C@@H]1CC2C3CCC4CC(=O)C=CC4(C)[C@@]3(F)C(=O)CC2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is MCFSIARLEWZLQB-QFFICQGCSA-N. The full InChI is InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,12-13,15-16,24,28H,4-5,8-11H2,1-3H3/t12-,13?,15?,16?,19?,20?,21+,22+/m1/s1.
What are the key properties of (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione?
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 392.47 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 163765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).