(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

C24H31FO2S — CID 70386762

IUPAC(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
SMILESC=C1C2=C(SCC)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/C24H31FO2S/c1-7-28-21-18(26)10-12(2)24(6)15-8-9-23(5)16(11-17(25)22(23)27)19(15)13(3)14(4)20(21)24/h10,13,15-17,19H,4,7-9,11H2,1-3,5-6H3/t13-,15+,16+,17-,19-,23+,24-/m1/s1
InChIKeyRWTJUNWPXLXENI-UFQMIROJSA-N
MW402.58 g/mol
LogP5.69
Rot. Bonds2

About (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

(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 (PubChem CID 70386762) has the molecular formula C24H31FO2S and a molecular weight of 402.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70386762
Molecular FormulaC24H31FO2S
Molecular Weight402.58 g/mol
Exact Mass402.20
IUPAC Name(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
SMILESC=C1C2=C(SCC)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/C24H31FO2S/c1-7-28-21-18(26)10-12(2)24(6)15-8-9-23(5)16(11-17(25)22(23)27)19(15)13(3)14(4)20(21)24/h10,13,15-17,19H,4,7-9,11H2,1-3,5-6H3/t13-,15+,16+,17-,19-,23+,24-/m1/s1
InChIKeyRWTJUNWPXLXENI-UFQMIROJSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2=C(SCC)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,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?
The InChIKey is RWTJUNWPXLXENI-UFQMIROJSA-N. The full InChI is InChI=1S/C24H31FO2S/c1-7-28-21-18(26)10-12(2)24(6)15-8-9-23(5)16(11-17(25)22(23)27)19(15)13(3)14(4)20(21)24/h10,13,15-17,19H,4,7-9,11H2,1-3,5-6H3/t13-,15+,16+,17-,19-,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.58 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70386762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).