methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

C25H25F2NO2 — CID 86732096

IUPACmethyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](F)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C25H25F2NO2/c1-25-11-22(27)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-28-12-16/h4-5,7,9-10,12-13,19,21-23H,3,6,8,11H2,1-2H3/t19-,21-,22-,23+,25+/m0/s1
InChIKeyGONPKVGMLIEUJD-JJVSTHJESA-N
MW409.48 g/mol
LogP5.50
Rot. Bonds2

About methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate

methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 86732096) has the molecular formula C25H25F2NO2 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID86732096
Molecular FormulaC25H25F2NO2
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](F)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C25H25F2NO2/c1-25-11-22(27)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-28-12-16/h4-5,7,9-10,12-13,19,21-23H,3,6,8,11H2,1-2H3/t19-,21-,22-,23+,25+/m0/s1
InChIKeyGONPKVGMLIEUJD-JJVSTHJESA-N
XLogP5.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 86732096) is methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](F)C[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.
What is the InChIKey of methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is GONPKVGMLIEUJD-JJVSTHJESA-N. The full InChI is InChI=1S/C25H25F2NO2/c1-25-11-22(27)23-18-5-4-15(24(29)30-2)9-14(18)3-6-19(23)21(25)8-7-20(25)16-10-17(26)13-28-12-16/h4-5,7,9-10,12-13,19,21-23H,3,6,8,11H2,1-2H3/t19-,21-,22-,23+,25+/m0/s1.
What are the key properties of methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,11S,13S,14S)-11-fluoro-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 86732096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).