(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid

C24H31F4NO6 — CID 175850229

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30FNO4.C2HF3O2/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;3-2(4,5)1(6)7/h6-7,9,12,15-17,26,28H,4-5,8,10-11,24H2,1-3H3;(H,6,7)/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1
InChIKeyPOPVIKDBHSJZRP-WKSAPEMMSA-N
MW505.51 g/mol
LogP2.50
Rot. Bonds2

About (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid

(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid (PubChem CID 175850229) has the molecular formula C24H31F4NO6 and a molecular weight of 505.51 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid
PubChem CID175850229
Molecular FormulaC24H31F4NO6
Molecular Weight505.51 g/mol
Exact Mass505.21
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30FNO4.C2HF3O2/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;3-2(4,5)1(6)7/h6-7,9,12,15-17,26,28H,4-5,8,10-11,24H2,1-3H3;(H,6,7)/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1
InChIKeyPOPVIKDBHSJZRP-WKSAPEMMSA-N
XLogP2.50
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
(8S,10S,13S,14S,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 24820728
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88841993
(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
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,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]oxidanium
CID 177352680
(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
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
(9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 126561039

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid (CID 175850229) is (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is POPVIKDBHSJZRP-WKSAPEMMSA-N. The full InChI is InChI=1S/C22H30FNO4.C2HF3O2/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;3-2(4,5)1(6)7/h6-7,9,12,15-17,26,28H,4-5,8,10-11,24H2,1-3H3;(H,6,7)/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid?
(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 505.51 g/mol, XLogP of 2.50, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175850229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).