(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C21H31F — CID 163515101

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=C(F)C4=CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31F/c1-4-14-8-9-16-15-13-19(22)18-7-5-6-11-21(18,3)17(15)10-12-20(14,16)2/h7,13-17H,4-6,8-12H2,1-3H3/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyDGAAGMXDUVMZHQ-OPLYSGQSSA-N
MW302.48 g/mol
LogP6.44
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 163515101) has the molecular formula C21H31F and a molecular weight of 302.48 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID163515101
Molecular FormulaC21H31F
Molecular Weight302.48 g/mol
Exact Mass302.24
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=C(F)C4=CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31F/c1-4-14-8-9-16-15-13-19(22)18-7-5-6-11-21(18,3)17(15)10-12-20(14,16)2/h7,13-17H,4-6,8-12H2,1-3H3/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyDGAAGMXDUVMZHQ-OPLYSGQSSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 172841374
(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54092351
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70539041
[(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysilane
CID 123198952
2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate
CID 57264674
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 154260576
(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 151315682
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 18608023
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154122721
(8S,9S,10R,13R,14S,17S)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 70612295

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 163515101) is (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3C=C(F)C4=CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DGAAGMXDUVMZHQ-OPLYSGQSSA-N. The full InChI is InChI=1S/C21H31F/c1-4-14-8-9-16-15-13-19(22)18-7-5-6-11-21(18,3)17(15)10-12-20(14,16)2/h7,13-17H,4-6,8-12H2,1-3H3/t14-,15-,16-,17-,20+,21+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 302.48 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-6-fluoro-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 163515101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).