(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C28H49FS — CID 177471549

IUPAC(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](SC)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H49FS/c1-5-6-7-8-9-10-11-20-13-15-23-22-14-12-21-18-26(30-4)25(29)19-28(21,3)24(22)16-17-27(20,23)2/h20-26H,5-19H2,1-4H3/t20-,21-,22-,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyXNAWCNNJTICYRY-XKVSFVCGSA-N
MW436.77 g/mol
LogP9.08
Rot. Bonds8

About (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 177471549) has the molecular formula C28H49FS and a molecular weight of 436.77 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID177471549
Molecular FormulaC28H49FS
Molecular Weight436.77 g/mol
Exact Mass436.35
IUPAC Name(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](SC)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H49FS/c1-5-6-7-8-9-10-11-20-13-15-23-22-14-12-21-18-26(30-4)25(29)19-28(21,3)24(22)16-17-27(20,23)2/h20-26H,5-19H2,1-4H3/t20-,21-,22-,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyXNAWCNNJTICYRY-XKVSFVCGSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 177471549) is (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](SC)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is XNAWCNNJTICYRY-XKVSFVCGSA-N. The full InChI is InChI=1S/C28H49FS/c1-5-6-7-8-9-10-11-20-13-15-23-22-14-12-21-18-26(30-4)25(29)19-28(21,3)24(22)16-17-27(20,23)2/h20-26H,5-19H2,1-4H3/t20-,21-,22-,23-,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 436.77 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8S,9S,10S,13R,14S,17S)-2-fluoro-10,13-dimethyl-3-methylsulfanyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 177471549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).