(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C20H27FO2 — CID 57304274

IUPAC(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](CCF)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C20H27FO2/c1-20-11-13(8-9-21)19-15-5-3-14(22)10-12(15)2-4-16(19)17(20)6-7-18(20)23/h10,13,15-17,19H,2-9,11H2,1H3/t13-,15-,16-,17-,19+,20-/m0/s1
InChIKeyPYPQLEOVXNIHOA-RDNJYJPESA-N
MW318.43 g/mol
LogP4.28
Rot. Bonds2

About (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57304274) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57304274
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](CCF)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C20H27FO2/c1-20-11-13(8-9-21)19-15-5-3-14(22)10-12(15)2-4-16(19)17(20)6-7-18(20)23/h10,13,15-17,19H,2-9,11H2,1H3/t13-,15-,16-,17-,19+,20-/m0/s1
InChIKeyPYPQLEOVXNIHOA-RDNJYJPESA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143816385
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15765686
(8S,9S,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10946592
(8S,9S,10R,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57301640
(8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57267237
(7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 68871365
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(8R,9S,10R,11S,13S,14S)-11-(chloromethyl)-13-methyl-1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57222204
(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 69334062
(11R,13S)-13-ethyl-11-hydroxy-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 122500172

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57304274) is (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](CCF)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is PYPQLEOVXNIHOA-RDNJYJPESA-N. The full InChI is InChI=1S/C20H27FO2/c1-20-11-13(8-9-21)19-15-5-3-14(22)10-12(15)2-4-16(19)17(20)6-7-18(20)23/h10,13,15-17,19H,2-9,11H2,1H3/t13-,15-,16-,17-,19+,20-/m0/s1.
What are the key properties of (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 318.43 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57304274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).