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

PubChem CID: 11274536

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Compound Synonyms CHEMBL506879
Topological Polar Surface Area 276.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1640.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C45H72O18
Prediction Swissadme 0.0
Inchi Key GJLJBRRNGJSLJS-AAYAUBGESA-N
Fcsp3 0.9555555555555556
Logs -3.395
Rotatable Bond Count 9.0
Logd 1.767
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 900.472
Formal Charge 0.0
Monoisotopic Mass 900.472
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 901.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -4.593128600000003
Inchi InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(18-57-45)17-56-40-36(53)34(51)32(49)28(15-46)60-40)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-38(55)35(52)39(29(16-47)61-42)62-41-37(54)33(50)31(48)20(2)58-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/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+/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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