[(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H35FO5 — CID 70581907

IUPAC[(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1(O)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C(C(C)=O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C25H35FO5/c1-6-22(29)31-25(30)13(2)9-18-15-10-20(26)19-11-21(28)16(14(3)27)12-23(19,4)17(15)7-8-24(18,25)5/h11,13,15-18,20,30H,6-10,12H2,1-5H3/t13?,15-,16?,17-,18+,20?,23-,24+,25?/m1/s1
InChIKeyGWLVUGBHNJNMOF-QHLOGCGSSA-N
MW434.55 g/mol
LogP4.17
Rot. Bonds3

About [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70581907) has the molecular formula C25H35FO5 and a molecular weight of 434.55 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID70581907
Molecular FormulaC25H35FO5
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name[(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1(O)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C(C(C)=O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C25H35FO5/c1-6-22(29)31-25(30)13(2)9-18-15-10-20(26)19-11-21(28)16(14(3)27)12-23(19,4)17(15)7-8-24(18,25)5/h11,13,15-18,20,30H,6-10,12H2,1-5H3/t13?,15-,16?,17-,18+,20?,23-,24+,25?/m1/s1
InChIKeyGWLVUGBHNJNMOF-QHLOGCGSSA-N
XLogP4.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88756857
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 86738649
(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
propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
CID 125029121
[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 91742260
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
(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
[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 118643981
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88813024
[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
CID 70235671

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 70581907) is [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)OC1(O)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C(C(C)=O)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is GWLVUGBHNJNMOF-QHLOGCGSSA-N. The full InChI is InChI=1S/C25H35FO5/c1-6-22(29)31-25(30)13(2)9-18-15-10-20(26)19-11-21(28)16(14(3)27)12-23(19,4)17(15)7-8-24(18,25)5/h11,13,15-18,20,30H,6-10,12H2,1-5H3/t13?,15-,16?,17-,18+,20?,23-,24+,25?/m1/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 434.55 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-2-acetyl-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70581907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).