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

C19H31F — CID 57277058

IUPAC(8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3C(F)CCC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H31F/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-17H,3-12H2,1-2H3/t13-,14-,15+,16?,17?,18-,19+/m0/s1
InChIKeyDGZZKACRPCAKNK-SCXPDFSWSA-N
MW278.45 g/mol
LogP5.76
Rot. Bonds

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

(8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 57277058) has the molecular formula C19H31F and a molecular weight of 278.45 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID57277058
Molecular FormulaC19H31F
Molecular Weight278.45 g/mol
Exact Mass278.24
IUPAC Name(8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3C(F)CCC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H31F/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-17H,3-12H2,1-2H3/t13-,14-,15+,16?,17?,18-,19+/m0/s1
InChIKeyDGZZKACRPCAKNK-SCXPDFSWSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-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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Related Compounds

(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
ethane;3-(4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-amine
CID 153399248
(6S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
CID 141192415
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 57277058) is (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-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 (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1CCC3C(F)CCC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DGZZKACRPCAKNK-SCXPDFSWSA-N. The full InChI is InChI=1S/C19H31F/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-17H,3-12H2,1-2H3/t13-,14-,15+,16?,17?,18-,19+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 278.45 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 57277058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).