[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate

C25H33FO6 — CID 56635900

IUPAC[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C
InChIInChI=1S/C25H33FO6/c1-15(27)12-21(30)32-14-20(29)25(31)9-7-18-19-5-4-16-13-17(28)6-8-22(16,2)24(19,26)11-10-23(18,25)3/h6,8,13,15,18-19,27,31H,4-5,7,9-12,14H2,1-3H3/t15?,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyWGRIZWLKHPDXMT-FHYYMFJLSA-N
MW448.53 g/mol
LogP3.00
Rot. Bonds5

About [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate

[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate (PubChem CID 56635900) has the molecular formula C25H33FO6 and a molecular weight of 448.53 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate
PubChem CID56635900
Molecular FormulaC25H33FO6
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C
InChIInChI=1S/C25H33FO6/c1-15(27)12-21(30)32-14-20(29)25(31)9-7-18-19-5-4-16-13-17(28)6-8-22(16,2)24(19,26)11-10-23(18,25)3/h6,8,13,15,18-19,27,31H,4-5,7,9-12,14H2,1-3H3/t15?,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyWGRIZWLKHPDXMT-FHYYMFJLSA-N
XLogP3.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate 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

17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 142866416
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658
[2-[(9R,11S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 9563
[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
CID 11871647
[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810759
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6605
[2-[(8R,9S,10S,11R,13S,14R,17S)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124937910
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-O-[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] 3-hydroxypentanedioate
CID 123506284
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56841872
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate (CID 56635900) is [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate is CC(O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate?
The InChIKey is WGRIZWLKHPDXMT-FHYYMFJLSA-N. The full InChI is InChI=1S/C25H33FO6/c1-15(27)12-21(30)32-14-20(29)25(31)9-7-18-19-5-4-16-13-17(28)6-8-22(16,2)24(19,26)11-10-23(18,25)3/h6,8,13,15,18-19,27,31H,4-5,7,9-12,14H2,1-3H3/t15?,18-,19-,22-,23-,24+,25-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate?
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate has a molecular weight of 448.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate is sourced from PubChem (CID 56635900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).