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

C25H33FO7 — CID 67742571

IUPAC[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
InChIInChI=1S/C25H33FO7/c1-13(2)21(31)33-20-11-23(4)17(10-18(29)25(23,32)19(30)12-27)16-6-5-14-9-15(28)7-8-22(14,3)24(16,20)26/h7-9,13,16-18,20,27,29,32H,5-6,10-12H2,1-4H3/t16-,17-,18+,20-,22-,23-,24-,25-/m0/s1
InChIKeyPXFHKOSODCLRSR-SNDOEDMVSA-N
MW464.53 g/mol
LogP1.83
Rot. Bonds4

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

[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate (PubChem CID 67742571) has the molecular formula C25H33FO7 and a molecular weight of 464.53 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate
PubChem CID67742571
Molecular FormulaC25H33FO7
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
InChIInChI=1S/C25H33FO7/c1-13(2)21(31)33-20-11-23(4)17(10-18(29)25(23,32)19(30)12-27)16-6-5-14-9-15(28)7-8-22(14,3)24(16,20)26/h7-9,13,16-18,20,27,29,32H,5-6,10-12H2,1-4H3/t16-,17-,18+,20-,22-,23-,24-,25-/m0/s1
InChIKeyPXFHKOSODCLRSR-SNDOEDMVSA-N
XLogP1.83
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate 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
(E)-4-[[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobut-2-enoic acid
CID 68539859
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 68517912
[2-[(9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminopropanoate
CID 71171466
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate (CID 67742571) is [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate?
The InChIKey is PXFHKOSODCLRSR-SNDOEDMVSA-N. The full InChI is InChI=1S/C25H33FO7/c1-13(2)21(31)33-20-11-23(4)17(10-18(29)25(23,32)19(30)12-27)16-6-5-14-9-15(28)7-8-22(14,3)24(16,20)26/h7-9,13,16-18,20,27,29,32H,5-6,10-12H2,1-4H3/t16-,17-,18+,20-,22-,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate?
[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate has a molecular weight of 464.53 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate is sourced from PubChem (CID 67742571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).