(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H22F3NO3S — CID 67576515

IUPAC(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESNC([C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H22F3NO3S/c20-19(21,22)27(25,26)17(23)18-10-9-13-12-4-2-1-3-11(12)5-6-14(13)15(18)7-8-16(18)24/h1-4,13-15,17H,5-10,23H2/t13-,14-,15+,17?,18-/m1/s1
InChIKeyAZGCKQVBAGYWFX-WKQDZWFFSA-N
MW401.45 g/mol
LogP3.31
Rot. Bonds2

About (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 67576515) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID67576515
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESNC([C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H22F3NO3S/c20-19(21,22)27(25,26)17(23)18-10-9-13-12-4-2-1-3-11(12)5-6-14(13)15(18)7-8-16(18)24/h1-4,13-15,17H,5-10,23H2/t13-,14-,15+,17?,18-/m1/s1
InChIKeyAZGCKQVBAGYWFX-WKQDZWFFSA-N
XLogP3.31
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate
CID 70347587
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid
CID 68616826
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
2-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)acetamide
CID 142945036
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 67576515) is (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is NC([C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is AZGCKQVBAGYWFX-WKQDZWFFSA-N. The full InChI is InChI=1S/C19H22F3NO3S/c20-19(21,22)27(25,26)17(23)18-10-9-13-12-4-2-1-3-11(12)5-6-14(13)15(18)7-8-16(18)24/h1-4,13-15,17H,5-10,23H2/t13-,14-,15+,17?,18-/m1/s1.
What are the key properties of (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 401.45 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14S)-13-[amino(trifluoromethylsulfonyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 67576515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).