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

C20H29FO3 — CID 11872747

IUPAC(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14-,15+,17-,18-,19-,20-/m0/s1
InChIKeyJCWFUXZGBIJXTA-PXRQANIMSA-N
MW336.45 g/mol
LogP3.62
Rot. Bonds

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

(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 11872747) has the molecular formula C20H29FO3 and a molecular weight of 336.45 g/mol. Its IUPAC name is (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID11872747
Molecular FormulaC20H29FO3
Molecular Weight336.45 g/mol
Exact Mass336.21
IUPAC Name(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14-,15+,17-,18-,19-,20-/m0/s1
InChIKeyJCWFUXZGBIJXTA-PXRQANIMSA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355261
[(5R,8S,9R,10S,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715125
(5S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043629
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 125028084
(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801569
(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155395403
(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-17-[2-(hydroxymethyl)-4,4-dimethyl-1,3-oxazolidin-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142887861
(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
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
(6S,9R,10S,13S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 144818368
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 70976897

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 11872747) is (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is JCWFUXZGBIJXTA-PXRQANIMSA-N. The full InChI is InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14-,15+,17-,18-,19-,20-/m0/s1.
What are the key properties of (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 336.45 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 11872747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).