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Digitoxigenin Gentiobioside

PubChem CID: 11479526

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Compound Synonyms digitoxigenin gentiobioside, 3-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, CHEMBL499216
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1260.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C35H54O14
Prediction Swissadme 0.0
Inchi Key COIUWGNHAYDCDZ-NCZJMCBLSA-N
Fcsp3 0.9142857142857144
Logs -2.933
Rotatable Bond Count 7.0
Logd 1.507
Compound Name Digitoxigenin Gentiobioside
Prediction Hob Swissadme 0.0
Exact Mass 698.351
Formal Charge 0.0
Monoisotopic Mass 698.351
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 698.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Esol -3.370378600000005
Inchi InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34-,35+/m1/s1
Smiles C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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