N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide

C31H34F2N2O4S — CID 118083770

IUPACN-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide
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)c1csc(NC(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C31H34F2N2O4S/c1-17-12-23-22-9-6-19-14-21(36)10-11-28(19,2)30(22,33)25(37)15-29(23,3)31(17,39)24-16-40-27(34-24)35-26(38)13-18-4-7-20(32)8-5-18/h4-5,7-8,10-11,14,16-17,22-23,25,37,39H,6,9,12-13,15H2,1-3H3,(H,34,35,38)/t17-,22+,23+,25+,28+,29+,30+,31+/m1/s1
InChIKeyFZGUHPALAYQEFA-UQJAHLDFSA-N
MW568.69 g/mol
LogP5.27
Rot. Bonds4

About N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide

N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 118083770) has the molecular formula C31H34F2N2O4S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide
PubChem CID118083770
Molecular FormulaC31H34F2N2O4S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC NameN-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide
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)c1csc(NC(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C31H34F2N2O4S/c1-17-12-23-22-9-6-19-14-21(36)10-11-28(19,2)30(22,33)25(37)15-29(23,3)31(17,39)24-16-40-27(34-24)35-26(38)13-18-4-7-20(32)8-5-18/h4-5,7-8,10-11,14,16-17,22-23,25,37,39H,6,9,12-13,15H2,1-3H3,(H,34,35,38)/t17-,22+,23+,25+,28+,29+,30+,31+/m1/s1
InChIKeyFZGUHPALAYQEFA-UQJAHLDFSA-N
XLogP5.27
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide 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

4-fluoro-N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]benzamide
CID 118083839
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 161052665
9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol
CID 123490902
(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
(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,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
(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-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 13338187
(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
(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
[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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide (CID 118083770) is N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide 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)c1csc(NC(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is FZGUHPALAYQEFA-UQJAHLDFSA-N. The full InChI is InChI=1S/C31H34F2N2O4S/c1-17-12-23-22-9-6-19-14-21(36)10-11-28(19,2)30(22,33)25(37)15-29(23,3)31(17,39)24-16-40-27(34-24)35-26(38)13-18-4-7-20(32)8-5-18/h4-5,7-8,10-11,14,16-17,22-23,25,37,39H,6,9,12-13,15H2,1-3H3,(H,34,35,38)/t17-,22+,23+,25+,28+,29+,30+,31+/m1/s1.
What are the key properties of N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide?
N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 568.69 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8S,9R,10S,11S,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]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 118083770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).