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Pregn-5-en-18-ol, 20-amino-3-(methylamino)-, (3beta,20S)-

PubChem CID: 22214001

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Compound Synonyms N3-Methylholarrhimine, Monomethylholarrhimine II, IWPHKBURLTUNJI-QLPKIABKSA-N, Pregn-5-en-18-ol, 20.alpha.-amino-3.beta.-(methylamino)-, Pregn-5-en-18-ol, 20-amino-3-(methylamino)-, (3.beta.,20S)-, 20-Amino-3-(methylamino)pregn-5-en-18-ol #
Topological Polar Surface Area 58.3
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 546.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(3S,8R,9S,10R,13R,14S,17S)-17-[(1S)-1-aminoethyl]-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C22H38N2O
Prediction Swissadme 1.0
Inchi Key IWPHKBURLTUNJI-QLPKIABKSA-N
Fcsp3 0.9090909090909092
Logs -4.051
Rotatable Bond Count 3.0
Logd 1.971
Compound Name Pregn-5-en-18-ol, 20-amino-3-(methylamino)-, (3beta,20S)-
Prediction Hob Swissadme 0.0
Exact Mass 346.298
Formal Charge 0.0
Monoisotopic Mass 346.298
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 346.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -3.6491658000000005
Inchi InChI=1S/C22H38N2O/c1-14(23)18-6-7-20-17-5-4-15-12-16(24-3)8-10-21(15,2)19(17)9-11-22(18,20)13-25/h4,14,16-20,24-25H,5-13,23H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1
Smiles C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)NC)C)CO)N
Nring 4.0
Defined Bond Stereocenter Count 0.0