[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

C23H31FO5 — CID 70355261

IUPAC[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
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C
InChIInChI=1S/C23H31FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h14,16-18H,4-12H2,1-3H3/t14-,16+,17+,18-,21+,22+,23+/m1/s1
InChIKeyGGMIHGXRNFUACL-HGXQFURBSA-N
MW406.49 g/mol
LogP3.62
Rot. Bonds3

About [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

[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 (PubChem CID 70355261) has the molecular formula C23H31FO5 and a molecular weight of 406.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70355261
Molecular FormulaC23H31FO5
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C
InChIInChI=1S/C23H31FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h14,16-18H,4-12H2,1-3H3/t14-,16+,17+,18-,21+,22+,23+/m1/s1
InChIKeyGGMIHGXRNFUACL-HGXQFURBSA-N
XLogP3.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355493
[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973
[2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11876475
[2-[(8S,9S,10S,13S,14S,17S)-11-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355711
[(3S,5R,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70355733
(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
[(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
[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355376
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 166842939
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
CID 13062720

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C.
What is the InChIKey of [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?
The InChIKey is GGMIHGXRNFUACL-HGXQFURBSA-N. The full InChI is InChI=1S/C23H31FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h14,16-18H,4-12H2,1-3H3/t14-,16+,17+,18-,21+,22+,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 406.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70355261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).