(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C21H29FO4 — CID 70355928

IUPAC(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CC(F)C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H29FO4/c1-20-6-5-11(24)7-15(20)16(22)8-12-13-3-4-14(18(26)10-23)21(13,2)9-17(25)19(12)20/h12-16,19,23H,3-10H2,1-2H3/t12-,13-,14+,15?,16?,19+,20-,21-/m0/s1
InChIKeyAMKKAIXCYKTYBC-SRMQGYGRSA-N
MW364.46 g/mol
LogP2.90
Rot. Bonds2

About (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 70355928) has the molecular formula C21H29FO4 and a molecular weight of 364.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID70355928
Molecular FormulaC21H29FO4
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CC(F)C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H29FO4/c1-20-6-5-11(24)7-15(20)16(22)8-12-13-3-4-14(18(26)10-23)21(13,2)9-17(25)19(12)20/h12-16,19,23H,3-10H2,1-2H3/t12-,13-,14+,15?,16?,19+,20-,21-/m0/s1
InChIKeyAMKKAIXCYKTYBC-SRMQGYGRSA-N
XLogP2.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355355
(8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355358
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(5S,8S,9S,10S,13S,14S,17S)-17-hexanoyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154426212
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154311773
(5S,8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 10853922
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 163483092
(5R,8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 58857081
(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 71554027
(8R,9S,10R,13S,14S,17S)-1-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70355800

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 70355928) is (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C[C@]12CC(=O)[C@H]3[C@@H](CC(F)C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is AMKKAIXCYKTYBC-SRMQGYGRSA-N. The full InChI is InChI=1S/C21H29FO4/c1-20-6-5-11(24)7-15(20)16(22)8-12-13-3-4-14(18(26)10-23)21(13,2)9-17(25)19(12)20/h12-16,19,23H,3-10H2,1-2H3/t12-,13-,14+,15?,16?,19+,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 364.46 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 70355928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).