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(2S,3R,4S,5S)-2-[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol

PubChem CID: 162947496

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Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 963.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name (2S,3R,4S,5S)-2-[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 4.0
Molecular Formula C32H52O8
Prediction Swissadme 0.0
Inchi Key KKQQPVXVNRLUKV-QGINBHEBSA-N
Fcsp3 1.0
Logs -4.438
Rotatable Bond Count 2.0
Logd 4.165
Compound Name (2S,3R,4S,5S)-2-[(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl]oxyoxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 564.366
Formal Charge 0.0
Monoisotopic Mass 564.366
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 564.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -5.723212000000002
Inchi InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@H](O2)C[C@H]4[C@@]3(CC[C@@H]5[C@@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C)OC1
Nring 7.0
Defined Bond Stereocenter Count 0.0

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