[(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

C24H28F4O6 — CID 68517912

IUPAC[(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
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(OC(=O)C(F)(F)F)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C24H28F4O6/c1-12-8-16-15-5-4-13-9-14(30)6-7-20(13,2)22(15,25)18(34-19(32)24(26,27)28)10-21(16,3)23(12,33)17(31)11-29/h6-7,9,12,15-16,18,29,33H,4-5,8,10-11H2,1-3H3/t12?,15-,16-,18?,20-,21-,22-,23-/m0/s1
InChIKeyTUABJYCSXSQRKN-JQXBGHGHSA-N
MW488.47 g/mol
LogP3.01
Rot. Bonds3

About [(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

[(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 (PubChem CID 68517912) has the molecular formula C24H28F4O6 and a molecular weight of 488.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68517912
Molecular FormulaC24H28F4O6
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name[(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
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(OC(=O)C(F)(F)F)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C24H28F4O6/c1-12-8-16-15-5-4-13-9-14(30)6-7-20(13,2)22(15,25)18(34-19(32)24(26,27)28)10-21(16,3)23(12,33)17(31)11-29/h6-7,9,12,15-16,18,29,33H,4-5,8,10-11H2,1-3H3/t12?,15-,16-,18?,20-,21-,22-,23-/m0/s1
InChIKeyTUABJYCSXSQRKN-JQXBGHGHSA-N
XLogP3.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70542469
(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
acetic acid;(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
CID 70542684
(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;formic acid
CID 175553608
[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
CID 162551976
(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;isothiocyanic acid
CID 175578797
(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;pentane-1,5-diamine
CID 90456829
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(OC(=O)C(F)(F)F)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of [(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?
The InChIKey is TUABJYCSXSQRKN-JQXBGHGHSA-N. The full InChI is InChI=1S/C24H28F4O6/c1-12-8-16-15-5-4-13-9-14(30)6-7-20(13,2)22(15,25)18(34-19(32)24(26,27)28)10-21(16,3)23(12,33)17(31)11-29/h6-7,9,12,15-16,18,29,33H,4-5,8,10-11H2,1-3H3/t12?,15-,16-,18?,20-,21-,22-,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68517912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).