(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate

C25H33FO5 — CID 23277212

IUPAC(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
SMILESCCC(=O)OC1(C(C)=O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C25H33FO5/c1-6-21(30)31-25(15(3)27)14(2)11-19-18-8-7-16-12-17(28)9-10-22(16,4)24(18,26)20(29)13-23(19,25)5/h9-10,12,14,18-20,29H,6-8,11,13H2,1-5H3
InChIKeyZAQGQQMIBBCIRM-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.88
Rot. Bonds3

About (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate

(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate (PubChem CID 23277212) has the molecular formula C25H33FO5 and a molecular weight of 432.53 g/mol. Its IUPAC name is (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate.

Molecular Properties

Compound Name(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
PubChem CID23277212
Molecular FormulaC25H33FO5
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
SMILESCCC(=O)OC1(C(C)=O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C25H33FO5/c1-6-21(30)31-25(15(3)27)14(2)11-19-18-8-7-16-12-17(28)9-10-22(16,4)24(18,26)20(29)13-23(19,25)5/h9-10,12,14,18-20,29H,6-8,11,13H2,1-5H3
InChIKeyZAQGQQMIBBCIRM-UHFFFAOYSA-N
XLogP3.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate 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

[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-oxaldehydoyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88792654
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
1-acetyloxyethyl (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22841429
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propylsulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14506507
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12960907
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-phenoxycarbothioyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 22815681
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88801643
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88801674

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate?
The IUPAC name of (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate (CID 23277212) is (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate.
What is the SMILES notation for (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate?
The canonical SMILES for (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate is CCC(=O)OC1(C(C)=O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.
What is the InChIKey of (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate?
The InChIKey is ZAQGQQMIBBCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO5/c1-6-21(30)31-25(15(3)27)14(2)11-19-18-8-7-16-12-17(28)9-10-22(16,4)24(18,26)20(29)13-23(19,25)5/h9-10,12,14,18-20,29H,6-8,11,13H2,1-5H3.
What are the key properties of (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate?
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate has a molecular weight of 432.53 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate is sourced from PubChem (CID 23277212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).