4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C23H29FO7 — CID 22854103

IUPAC4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)C(O)CC(=O)O
InChIInChI=1S/C23H29FO7/c1-21-5-3-11(25)7-15(21)16(24)8-12-13(21)4-6-22(2)14(12)9-18(27)23(22,31)20(30)17(26)10-19(28)29/h3,5,7,12-14,16-18,26-27,31H,4,6,8-10H2,1-2H3,(H,28,29)/t12-,13+,14+,16+,17?,18-,21-,22+,23+/m1/s1
InChIKeyBIYCGTGHUOKRJE-IGIGTQLKSA-N
MW436.48 g/mol
LogP1.35
Rot. Bonds4

About 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 22854103) has the molecular formula C23H29FO7 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
PubChem CID22854103
Molecular FormulaC23H29FO7
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)C(O)CC(=O)O
InChIInChI=1S/C23H29FO7/c1-21-5-3-11(25)7-15(21)16(24)8-12-13(21)4-6-22(2)14(12)9-18(27)23(22,31)20(30)17(26)10-19(28)29/h3,5,7,12-14,16-18,26-27,31H,4,6,8-10H2,1-2H3,(H,28,29)/t12-,13+,14+,16+,17?,18-,21-,22+,23+/m1/s1
InChIKeyBIYCGTGHUOKRJE-IGIGTQLKSA-N
XLogP1.35
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 86738646
4-[(6R,8S,9R,10S,13S,14S,16S,17S)-2-bromo-17-[carboxy(hydroxy)methyl]-6-fluoro-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 57046686
4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 78411146
4-[(8S,9R,10S,13S,14S,17S)-2-bromo-9,11-dichloro-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 70581999
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114
[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70422020
4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 6454062
4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 22816513
(6R,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-17-(trideuteriomethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 169441651
butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70582858
(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-17-hydroxy-17-(2-iodoacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154345713

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 22854103) is 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is BIYCGTGHUOKRJE-IGIGTQLKSA-N. The full InChI is InChI=1S/C23H29FO7/c1-21-5-3-11(25)7-15(21)16(24)8-12-13(21)4-6-22(2)14(12)9-18(27)23(22,31)20(30)17(26)10-19(28)29/h3,5,7,12-14,16-18,26-27,31H,4,6,8-10H2,1-2H3,(H,28,29)/t12-,13+,14+,16+,17?,18-,21-,22+,23+/m1/s1.
What are the key properties of 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 436.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 22854103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).