(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C25H35FO6 — CID 139474255

IUPAC(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)OC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)C1(O)C(=O)CO
InChIInChI=1S/C25H35FO6/c1-21(2,3)32-20-11-17-16-7-6-14-10-15(28)8-9-22(14,4)24(16,26)18(29)12-23(17,5)25(20,31)19(30)13-27/h8-10,16-18,20,27,29,31H,6-7,11-13H2,1-5H3/t16-,17-,18-,20?,22-,23-,24?,25?/m0/s1
InChIKeyIZINJSZMZDYMEB-CFLXRFFESA-N
MW450.55 g/mol
LogP2.44
Rot. Bonds3

About (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139474255) has the molecular formula C25H35FO6 and a molecular weight of 450.55 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID139474255
Molecular FormulaC25H35FO6
Molecular Weight450.55 g/mol
Exact Mass450.24
IUPAC Name(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)OC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)C1(O)C(=O)CO
InChIInChI=1S/C25H35FO6/c1-21(2,3)32-20-11-17-16-7-6-14-10-15(28)8-9-22(14,4)24(16,26)18(29)12-23(17,5)25(20,31)19(30)13-27/h8-10,16-18,20,27,29,31H,6-7,11-13H2,1-5H3/t16-,17-,18-,20?,22-,23-,24?,25?/m0/s1
InChIKeyIZINJSZMZDYMEB-CFLXRFFESA-N
XLogP2.44
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6452518
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124903172
(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
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 139474255) is (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)OC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)C1(O)C(=O)CO.
What is the InChIKey of (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IZINJSZMZDYMEB-CFLXRFFESA-N. The full InChI is InChI=1S/C25H35FO6/c1-21(2,3)32-20-11-17-16-7-6-14-10-15(28)8-9-22(14,4)24(16,26)18(29)12-23(17,5)25(20,31)19(30)13-27/h8-10,16-18,20,27,29,31H,6-7,11-13H2,1-5H3/t16-,17-,18-,20?,22-,23-,24?,25?/m0/s1.
What are the key properties of (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 450.55 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139474255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).