(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid

C24H27FO7 — CID 100940190

IUPAC(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic 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@]12OC(C(=O)O)=C(O)C2=O
InChIInChI=1S/C24H27FO7/c1-11-8-15-14-5-4-12-9-13(26)6-7-21(12,2)23(14,25)16(27)10-22(15,3)24(11)19(29)17(28)18(32-24)20(30)31/h6-7,9,11,14-16,27-28H,4-5,8,10H2,1-3H3,(H,30,31)/t11-,14-,15-,16-,21-,22-,23-,24-/m0/s1
InChIKeyONYZVBWBHJKFKV-WXMIYRRPSA-N
MW446.47 g/mol
LogP2.80
Rot. Bonds1

About (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid

(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid (PubChem CID 100940190) has the molecular formula C24H27FO7 and a molecular weight of 446.47 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid
PubChem CID100940190
Molecular FormulaC24H27FO7
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic 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@]12OC(C(=O)O)=C(O)C2=O
InChIInChI=1S/C24H27FO7/c1-11-8-15-14-5-4-12-9-13(26)6-7-21(12,2)23(14,25)16(27)10-22(15,3)24(11)19(29)17(28)18(32-24)20(30)31/h6-7,9,11,14-16,27-28H,4-5,8,10H2,1-3H3,(H,30,31)/t11-,14-,15-,16-,21-,22-,23-,24-/m0/s1
InChIKeyONYZVBWBHJKFKV-WXMIYRRPSA-N
XLogP2.80
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic 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

(14R,16S)-9-fluoro-11-hydroxy-10,13,16-trimethylspiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,4'-dioxetane]-3,3'-dione
CID 121448694
(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
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxypropanoyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70438420
(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
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,10S,11S,13S,14S,16R,17R)-17-bromo-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6454158
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid (CID 100940190) is (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic 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@]12OC(C(=O)O)=C(O)C2=O.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid?
The InChIKey is ONYZVBWBHJKFKV-WXMIYRRPSA-N. The full InChI is InChI=1S/C24H27FO7/c1-11-8-15-14-5-4-12-9-13(26)6-7-21(12,2)23(14,25)16(27)10-22(15,3)24(11)19(29)17(28)18(32-24)20(30)31/h6-7,9,11,14-16,27-28H,4-5,8,10H2,1-3H3,(H,30,31)/t11-,14-,15-,16-,21-,22-,23-,24-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid?
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-3',11-dihydroxy-10,13,16-trimethyl-3,4'-dioxospiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylic acid is sourced from PubChem (CID 100940190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).