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.

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

PubChem CID: 44558918

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

Compound Synonyms CHEMBL485789
Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 648.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Prediction Hob 0.0
Xlogp 7.2
Molecular Formula C28H50O3
Prediction Swissadme 0.0
Inchi Key YUKGXGFQDRWBSF-KVLSEEKUSA-N
Fcsp3 1.0
Logs -5.308
Rotatable Bond Count 5.0
Logd 5.825
Compound Name (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Prediction Hob Swissadme 0.0
Exact Mass 434.376
Formal Charge 0.0
Monoisotopic Mass 434.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 434.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.753771
Inchi InChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-/m0/s1
Smiles C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0