[(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

C24H29FO4 — CID 70386225

IUPAC[(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
SMILESC=C1C2=C(OC(C)=O)C(=O)C=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/C24H29FO4/c1-11-9-18(27)21(29-14(4)26)20-13(3)12(2)19-15(24(11,20)6)7-8-23(5)16(19)10-17(25)22(23)28/h9,12,15-17,19H,3,7-8,10H2,1-2,4-6H3/t12-,15+,16+,17+,19-,23+,24-/m1/s1
InChIKeyYFWBWOCQQRPCLO-JKKWDSBCSA-N
MW400.49 g/mol
LogP4.50
Rot. Bonds1

About [(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

[(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 (PubChem CID 70386225) has the molecular formula C24H29FO4 and a molecular weight of 400.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70386225
Molecular FormulaC24H29FO4
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name[(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
SMILESC=C1C2=C(OC(C)=O)C(=O)C=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/C24H29FO4/c1-11-9-18(27)21(29-14(4)26)20-13(3)12(2)19-15(24(11,20)6)7-8-23(5)16(19)10-17(25)22(23)28/h9,12,15-17,19H,3,7-8,10H2,1-2,4-6H3/t12-,15+,16+,17+,19-,23+,24-/m1/s1
InChIKeyYFWBWOCQQRPCLO-JKKWDSBCSA-N
XLogP4.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631871
(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-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
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,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,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,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632053
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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C2=C(OC(C)=O)C(=O)C=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,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?
The InChIKey is YFWBWOCQQRPCLO-JKKWDSBCSA-N. The full InChI is InChI=1S/C24H29FO4/c1-11-9-18(27)21(29-14(4)26)20-13(3)12(2)19-15(24(11,20)6)7-8-23(5)16(19)10-17(25)22(23)28/h9,12,15-17,19H,3,7-8,10H2,1-2,4-6H3/t12-,15+,16+,17+,19-,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 400.49 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70386225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).