This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

1Beta-Hydroxybufalin

PubChem CID: 10993111

Connections displayed (default: 10).
Loading graph...

Compound Synonyms 1beta-hydroxybufalin, 366004-27-5, 5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, 5-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one, CHEMBL458565, HY-N8695, AKOS040760827, 1beta,3beta,14beta-trihydroxy-5beta-bufa-20,22-dienolide
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Prediction Hob 1.0
Xlogp 2.2
Molecular Formula C24H34O5
Prediction Swissadme 1.0
Inchi Key IMWIOPJWKFUVSV-YXVUHCRDSA-N
Fcsp3 0.7916666666666666
Logs -4.034
Rotatable Bond Count 1.0
Logd 2.354
Compound Name 1Beta-Hydroxybufalin
Prediction Hob Swissadme 1.0
Exact Mass 402.241
Formal Charge 0.0
Monoisotopic Mass 402.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 402.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.353495648275863
Inchi InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1
Smiles C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0