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

PubChem CID: 44575742

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Compound Synonyms CHEMBL507988
Topological Polar Surface Area 276.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C46H74O18
Prediction Swissadme 0.0
Inchi Key YKLQFJHOYKPXLL-XEGGNEBNSA-N
Fcsp3 0.9565217391304348
Logs -3.468
Rotatable Bond Count 10.0
Logd 2.005
Compound Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 914.488
Formal Charge 0.0
Monoisotopic Mass 914.488
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 915.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -4.840896000000005
Inchi InChI=1S/C46H74O18/c1-20-29(16-48)59-43(40(33(20)51)63-42-37(55)35(53)34(52)30(17-49)60-42)62-39-31(18-50)61-41(38(56)36(39)54)58-24-8-10-44(3)23(13-24)5-6-25-26(44)9-11-45(4)27(25)14-28-32(45)21(2)46(64-28)12-7-22(15-47)19-57-46/h5,20-22,24-43,47-56H,6-19H2,1-4H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,46-/m1/s1
Smiles C[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7[C@@H]([C@]9(O8)CC[C@H](CO9)CO)C)C)C)CO)CO
Nring 9.0
Defined Bond Stereocenter Count 0.0

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