(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

C23H30F2S — CID 139830639

IUPAC(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
SMILESCSCC[C@]12CCC(=CF)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=CF)CC[C@@H]12
InChIInChI=1S/C23H30F2S/c1-22-9-8-21-19(20(22)6-4-18(22)15-25)5-3-17-13-16(14-24)7-10-23(17,21)11-12-26-2/h8,13-15,19-20H,3-7,9-12H2,1-2H3/t19-,20-,22+,23+/m0/s1
InChIKeyPLCBXROACUIZCV-JFJDKTSWSA-N
MW376.56 g/mol
LogP7.31
Rot. Bonds3

About (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

(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 (PubChem CID 139830639) has the molecular formula C23H30F2S and a molecular weight of 376.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139830639
Molecular FormulaC23H30F2S
Molecular Weight376.56 g/mol
Exact Mass376.20
IUPAC Name(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
SMILESCSCC[C@]12CCC(=CF)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=CF)CC[C@@H]12
InChIInChI=1S/C23H30F2S/c1-22-9-8-21-19(20(22)6-4-18(22)15-25)5-3-17-13-16(14-24)7-10-23(17,21)11-12-26-2/h8,13-15,19-20H,3-7,9-12H2,1-2H3/t19-,20-,22+,23+/m0/s1
InChIKeyPLCBXROACUIZCV-JFJDKTSWSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@]12CCC(=CF)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=CF)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is PLCBXROACUIZCV-JFJDKTSWSA-N. The full InChI is InChI=1S/C23H30F2S/c1-22-9-8-21-19(20(22)6-4-18(22)15-25)5-3-17-13-16(14-24)7-10-23(17,21)11-12-26-2/h8,13-15,19-20H,3-7,9-12H2,1-2H3/t19-,20-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.56 g/mol, XLogP of 7.31, 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)-3,17-bis(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139830639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).