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

C30H32F2N2O4S — CID 118083839

IUPAC4-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
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)c2ccc(F)cc2)n1
InChIInChI=1S/C30H32F2N2O4S/c1-16-12-22-21-9-6-18-13-20(35)10-11-27(18,2)29(21,32)24(36)14-28(22,3)30(16,38)23-15-39-26(33-23)34-25(37)17-4-7-19(31)8-5-17/h4-5,7-8,10-11,13,15-16,21-22,24,36,38H,6,9,12,14H2,1-3H3,(H,33,34,37)/t16-,21+,22+,24+,27+,28+,29+,30+/m1/s1
InChIKeyNESWVFCHTURBQU-OUOVIOTHSA-N
MW554.66 g/mol
LogP5.34
Rot. Bonds3

About 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

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 (PubChem CID 118083839) has the molecular formula C30H32F2N2O4S and a molecular weight of 554.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118083839
Molecular FormulaC30H32F2N2O4S
Molecular Weight554.66 g/mol
Exact Mass554.21
IUPAC Name4-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
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)c2ccc(F)cc2)n1
InChIInChI=1S/C30H32F2N2O4S/c1-16-12-22-21-9-6-18-13-20(35)10-11-27(18,2)29(21,32)24(36)14-28(22,3)30(16,38)23-15-39-26(33-23)34-25(37)17-4-7-19(31)8-5-17/h4-5,7-8,10-11,13,15-16,21-22,24,36,38H,6,9,12,14H2,1-3H3,(H,33,34,37)/t16-,21+,22+,24+,27+,28+,29+,30+/m1/s1
InChIKeyNESWVFCHTURBQU-OUOVIOTHSA-N
XLogP5.34
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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

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
(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
(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
N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 123426139
2-[(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]-2-oxoacetaldehyde
CID 23250104
(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
S-methyl (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-carbothioate
CID 15986965
(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is NESWVFCHTURBQU-OUOVIOTHSA-N. The full InChI is InChI=1S/C30H32F2N2O4S/c1-16-12-22-21-9-6-18-13-20(35)10-11-27(18,2)29(21,32)24(36)14-28(22,3)30(16,38)23-15-39-26(33-23)34-25(37)17-4-7-19(31)8-5-17/h4-5,7-8,10-11,13,15-16,21-22,24,36,38H,6,9,12,14H2,1-3H3,(H,33,34,37)/t16-,21+,22+,24+,27+,28+,29+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.66 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118083839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).