(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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

C21H26ClFO5 — CID 22815471

IUPAC(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C21H26ClFO5/c1-10-8-13-11-4-5-12-16(22)14(24)6-7-18(12,2)20(11,23)15(25)9-19(13,3)21(10,28)17(26)27/h6-7,10-11,13,15,25,28H,4-5,8-9H2,1-3H3,(H,26,27)/t10-,11-,13-,15-,18-,19-,20-,21-/m0/s1
InChIKeyQEPOBZAOXWZSTE-OGZKTBPKSA-N
MW412.89 g/mol
LogP2.99
Rot. Bonds1

About (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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

(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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 (PubChem CID 22815471) has the molecular formula C21H26ClFO5 and a molecular weight of 412.89 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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
PubChem CID22815471
Molecular FormulaC21H26ClFO5
Molecular Weight412.89 g/mol
Exact Mass412.15
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C21H26ClFO5/c1-10-8-13-11-4-5-12-16(22)14(24)6-7-18(12,2)20(11,23)15(25)9-19(13,3)21(10,28)17(26)27/h6-7,10-11,13,15,25,28H,4-5,8-9H2,1-3H3,(H,26,27)/t10-,11-,13-,15-,18-,19-,20-,21-/m0/s1
InChIKeyQEPOBZAOXWZSTE-OGZKTBPKSA-N
XLogP2.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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 with MolForge

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Related Compounds

(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
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584
(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91604910
(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-[(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
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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 22815471) is (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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 is C[C@H]1C[C@H]2[C@@H]3CCC4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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?
The InChIKey is QEPOBZAOXWZSTE-OGZKTBPKSA-N. The full InChI is InChI=1S/C21H26ClFO5/c1-10-8-13-11-4-5-12-16(22)14(24)6-7-18(12,2)20(11,23)15(25)9-19(13,3)21(10,28)17(26)27/h6-7,10-11,13,15,25,28H,4-5,8-9H2,1-3H3,(H,26,27)/t10-,11-,13-,15-,18-,19-,20-,21-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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?
(8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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 has a molecular weight of 412.89 g/mol, XLogP of 2.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16S,17R)-4-chloro-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 is sourced from PubChem (CID 22815471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).