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N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide

PubChem CID: 10004669

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Compound Synonyms CHEMBL476075
Topological Polar Surface Area 23.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 744.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
Prediction Hob 0.0
Xlogp 7.7
Molecular Formula C31H48N2O
Prediction Swissadme 0.0
Inchi Key SVKJOAMMICUBIY-ODQNYGKBSA-N
Fcsp3 0.7741935483870968
Logs -4.688
Rotatable Bond Count 4.0
Logd 4.856
Compound Name N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
Prediction Hob Swissadme 0.0
Exact Mass 464.377
Formal Charge 0.0
Monoisotopic Mass 464.377
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 464.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.398163835294119
Inchi InChI=1S/C31H48N2O/c1-21(32(4)5)26-14-15-27-25-13-12-23-20-24(33(6)29(34)22-10-8-7-9-11-22)16-18-30(23,2)28(25)17-19-31(26,27)3/h7-11,21,23-28H,12-20H2,1-6H3/t21-,23-,24-,25-,26+,27-,28-,30-,31+/m0/s1
Smiles C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0