[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate

C23H27FO4 — CID 70386740

IUPAC[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESC=C1C2=C(OC(C)=O)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)[C@@H](F)C[C@H]3[C@@H]2[C@@H]1C
InChIInChI=1S/C23H27FO4/c1-11-12(2)19-20(28-13(3)25)17(26)7-9-22(19,4)14-6-8-23(5)15(18(11)14)10-16(24)21(23)27/h7,9,11,14-16,18H,2,6,8,10H2,1,3-5H3/t11-,14+,15+,16+,18-,22-,23+/m1/s1
InChIKeyYMQYIOSWOLNFQI-KYOFZDOTSA-N
MW386.46 g/mol
LogP4.11
Rot. Bonds1

About [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate

[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 70386740) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID70386740
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESC=C1C2=C(OC(C)=O)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)[C@@H](F)C[C@H]3[C@@H]2[C@@H]1C
InChIInChI=1S/C23H27FO4/c1-11-12(2)19-20(28-13(3)25)17(26)7-9-22(19,4)14-6-8-23(5)15(18(11)14)10-16(24)21(23)27/h7,9,11,14-16,18H,2,6,8,10H2,1,3-5H3/t11-,14+,15+,16+,18-,22-,23+/m1/s1
InChIKeyYMQYIOSWOLNFQI-KYOFZDOTSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632009
[(7S,8R,9S,10S,13S,14S,16S)-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386225
[(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
(7S,8R,9S,10S,13S,14S,16R)-4-ethylsulfanyl-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386762
[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 57063288
(8R,9S,10R,13S,14S)-4,16-difluoro-10,13-dimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632048
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-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
(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
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,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,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 70386740) is [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate is C=C1C2=C(OC(C)=O)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)[C@@H](F)C[C@H]3[C@@H]2[C@@H]1C.
What is the InChIKey of [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is YMQYIOSWOLNFQI-KYOFZDOTSA-N. The full InChI is InChI=1S/C23H27FO4/c1-11-12(2)19-20(28-13(3)25)17(26)7-9-22(19,4)14-6-8-23(5)15(18(11)14)10-16(24)21(23)27/h7,9,11,14-16,18H,2,6,8,10H2,1,3-5H3/t11-,14+,15+,16+,18-,22-,23+/m1/s1.
What are the key properties of [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 386.46 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 70386740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).