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[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

PubChem CID: 16756310

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Compound Synonyms CHEMBL1162954
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C32H48O9
Prediction Swissadme 0.0
Inchi Key JLPDBLFIVFSOCC-MSNQMZSTSA-N
Fcsp3 0.875
Logs -4.634
Rotatable Bond Count 6.0
Logd 3.516
Compound Name [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 576.33
Formal Charge 0.0
Monoisotopic Mass 576.33
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 576.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -3.750507400000002
Inchi InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
Nring 6.0
Defined Bond Stereocenter Count 0.0