[(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium

C29H34F3N2O2+ — CID 163268290

IUPAC[(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC=C(c3cnccc3C(F)(F)F)C1(C)CC[C@@]1(C)C2CC=C2CC(OC(C)=O)CCC21C
InChIInChI=1S/C29H34F3N2O2/c1-18(35)36-20-8-11-25(2)19(16-20)6-7-24-27(25,4)14-13-26(3)22(9-12-28(24,26)33-5)21-17-34-15-10-23(21)29(30,31)32/h5-6,9-10,15,17,20,24H,7-8,11-14,16H2,1-4H3/q+1/t20?,24?,25?,26?,27-,28+/m0/s1
InChIKeyTUDBTDVUAIXIEH-OZZGIJEMSA-N
MW499.60 g/mol
LogP7.46
Rot. Bonds2

About [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium

[(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium (PubChem CID 163268290) has the molecular formula C29H34F3N2O2+ and a molecular weight of 499.60 g/mol. Its IUPAC name is [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium
PubChem CID163268290
Molecular FormulaC29H34F3N2O2+
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name[(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC=C(c3cnccc3C(F)(F)F)C1(C)CC[C@@]1(C)C2CC=C2CC(OC(C)=O)CCC21C
InChIInChI=1S/C29H34F3N2O2/c1-18(35)36-20-8-11-25(2)19(16-20)6-7-24-27(25,4)14-13-26(3)22(9-12-28(24,26)33-5)21-17-34-15-10-23(21)29(30,31)32/h5-6,9-10,15,17,20,24H,7-8,11-14,16H2,1-4H3/q+1/t20?,24?,25?,26?,27-,28+/m0/s1
InChIKeyTUDBTDVUAIXIEH-OZZGIJEMSA-N
XLogP7.46
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
CID 126761317
[(3S,10R,13S)-17-(5-deuterio-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959492
[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate
CID 126761405
[(3S,10R,13S)-13-methyl-17-pyridin-3-yl-10-(trideuteriomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959469
(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate
CID 118618047
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid
CID 107515751
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309

Frequently Asked Questions

What is the IUPAC name of [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The IUPAC name of [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium (CID 163268290) is [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium.
What is the SMILES notation for [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The canonical SMILES for [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium is C#[N+][C@@]12CC=C(c3cnccc3C(F)(F)F)C1(C)CC[C@@]1(C)C2CC=C2CC(OC(C)=O)CCC21C.
What is the InChIKey of [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The InChIKey is TUDBTDVUAIXIEH-OZZGIJEMSA-N. The full InChI is InChI=1S/C29H34F3N2O2/c1-18(35)36-20-8-11-25(2)19(16-20)6-7-24-27(25,4)14-13-26(3)22(9-12-28(24,26)33-5)21-17-34-15-10-23(21)29(30,31)32/h5-6,9-10,15,17,20,24H,7-8,11-14,16H2,1-4H3/q+1/t20?,24?,25?,26?,27-,28+/m0/s1.
What are the key properties of [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
[(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium has a molecular weight of 499.60 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,14R)-3-acetyloxy-9,10,13-trimethyl-17-[4-(trifluoromethyl)-3-pyridinyl]-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium is sourced from PubChem (CID 163268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).