(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C22H33F — CID 22810958

IUPAC(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C22H33F/c1-5-17-15(2)14-19-18-10-9-16-8-6-7-11-21(16,4)22(18,23)13-12-20(17,19)3/h7-8,11,15,17-19H,5-6,9-10,12-14H2,1-4H3/t15-,17+,18-,19-,20+,21-,22+/m0/s1
InChIKeyRKWYVIIRVNFNMM-NVSNUPHBSA-N
MW316.50 g/mol
LogP6.48
Rot. Bonds1

About (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22810958) has the molecular formula C22H33F and a molecular weight of 316.50 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22810958
Molecular FormulaC22H33F
Molecular Weight316.50 g/mol
Exact Mass316.26
IUPAC Name(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C22H33F/c1-5-17-15(2)14-19-18-10-9-16-8-6-7-11-21(16,4)22(18,23)13-12-20(17,19)3/h7-8,11,15,17-19H,5-6,9-10,12-14H2,1-4H3/t15-,17+,18-,19-,20+,21-,22+/m0/s1
InChIKeyRKWYVIIRVNFNMM-NVSNUPHBSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22810958) is (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CC[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is RKWYVIIRVNFNMM-NVSNUPHBSA-N. The full InChI is InChI=1S/C22H33F/c1-5-17-15(2)14-19-18-10-9-16-8-6-7-11-21(16,4)22(18,23)13-12-20(17,19)3/h7-8,11,15,17-19H,5-6,9-10,12-14H2,1-4H3/t15-,17+,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 316.50 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,16S,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22810958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).