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(2S,3R,4R,5R,6S)-2-[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 101572574

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Topological Polar Surface Area 355.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 32.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C51H82O23
Prediction Swissadme 0.0
Inchi Key SEHUHZDUTXVQJO-BFCFASLHSA-N
Fcsp3 0.9607843137254902
Logs -2.608
Rotatable Bond Count 11.0
Logd 0.995
Compound Name (2S,3R,4R,5R,6S)-2-[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1062.52
Formal Charge 0.0
Monoisotopic Mass 1062.52
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1063.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Esol -4.269402800000006
Inchi InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-44(74-51)43(73-45-37(61)33(57)31(55)21(3)66-45)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-46-39(63)35(59)41(27(16-53)69-46)72-48-40(64)36(60)42(28(17-54)70-48)71-47-38(62)34(58)32(56)26(15-52)68-47/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46+,47-,48-,49-,50+,51+/m0/s1
Smiles C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)OC1
Nring 10.0
Defined Bond Stereocenter Count 0.0

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