(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C20H26FNO2 — CID 70421677

IUPAC(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)C(F)C[C@@H]23)[C@@]2(C)CCC(=O)C(N)=C12
InChIInChI=1S/C20H26FNO2/c1-10-8-11-12(19(2)7-5-15(23)17(22)16(10)19)4-6-20(3)13(11)9-14(21)18(20)24/h11-14H,1,4-9,22H2,2-3H3/t11-,12+,13+,14?,19-,20+/m1/s1
InChIKeyWIOTUZBYLJMKDB-VEMKSSLFSA-N
MW331.43 g/mol
LogP3.49
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 70421677) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID70421677
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)C(F)C[C@@H]23)[C@@]2(C)CCC(=O)C(N)=C12
InChIInChI=1S/C20H26FNO2/c1-10-8-11-12(19(2)7-5-15(23)17(22)16(10)19)4-6-20(3)13(11)9-14(21)18(20)24/h11-14H,1,4-9,22H2,2-3H3/t11-,12+,13+,14?,19-,20+/m1/s1
InChIKeyWIOTUZBYLJMKDB-VEMKSSLFSA-N
XLogP3.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,16S)-16-fluoro-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386734
S-[(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624534
[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386462
(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386816
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
S-[(8R,9S,10S,13S,14S,16R)-16-fluoro-1,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624082
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
(8R,9R,10R,13S,14S)-16-fluoro-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67615892
(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 88624506
(1S,2R,11R,12S,14S,16S)-14-fluoro-2,16-dimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione
CID 88624568

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 70421677) is (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)C(F)C[C@@H]23)[C@@]2(C)CCC(=O)C(N)=C12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WIOTUZBYLJMKDB-VEMKSSLFSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-10-8-11-12(19(2)7-5-15(23)17(22)16(10)19)4-6-20(3)13(11)9-14(21)18(20)24/h11-14H,1,4-9,22H2,2-3H3/t11-,12+,13+,14?,19-,20+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 331.43 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 70421677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).