(8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C22H31FS — CID 67933325

IUPAC(8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCSCC[C@]12CCC(=CF)C=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C22H31FS/c1-21-9-3-4-19(21)18-6-5-17-14-16(15-23)7-11-22(17,12-13-24-2)20(18)8-10-21/h8,14-15,18-19H,3-7,9-13H2,1-2H3/t18-,19-,21-,22+/m0/s1
InChIKeyDGBMJWUHEDABCO-BLKABHOGSA-N
MW346.56 g/mol
LogP6.85
Rot. Bonds3

About (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 67933325) has the molecular formula C22H31FS and a molecular weight of 346.56 g/mol. Its IUPAC name is (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID67933325
Molecular FormulaC22H31FS
Molecular Weight346.56 g/mol
Exact Mass346.21
IUPAC Name(8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCSCC[C@]12CCC(=CF)C=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C22H31FS/c1-21-9-3-4-19(21)18-6-5-17-14-16(15-23)7-11-22(17,12-13-24-2)20(18)8-10-21/h8,14-15,18-19H,3-7,9-13H2,1-2H3/t18-,19-,21-,22+/m0/s1
InChIKeyDGBMJWUHEDABCO-BLKABHOGSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22853640
(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 67933327
(1R,2S,10S,11S,15S)-14-fluoro-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene
CID 90883770
(3aS,9aR,9bR,11aS)-1-fluoro-9a,11a-dimethyl-1,2,3,3a,6,7,9,9b,10,11-decahydroindeno[4,5-h]isothiochromene
CID 91402241
(8S,10R,13S,14S)-3,17-bis(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene
CID 139830639
(8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 150469282
(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 154479474
(7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 154479476
(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
CID 174254510
(7E,8S)-8-fluoro-3a,6-dimethyl-3-methylsulfanyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene
CID 141812463
6-(Fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene
CID 142432096
(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-9-prop-2-enyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene
CID 66709377

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 67933325) is (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CSCC[C@]12CCC(=CF)C=C1CC[C@@H]1C2=CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is DGBMJWUHEDABCO-BLKABHOGSA-N. The full InChI is InChI=1S/C22H31FS/c1-21-9-3-4-19(21)18-6-5-17-14-16(15-23)7-11-22(17,12-13-24-2)20(18)8-10-21/h8,14-15,18-19H,3-7,9-13H2,1-2H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 346.56 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-3-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 67933325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).