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

PubChem CID: 162896505

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Topological Polar Surface Area 394.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 81.0
Isotope Atom Count 0.0
Molecular Complexity 2170.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
Nih Violation True
Prediction Hob 0.0
Xlogp -2.7
Is Pains False
Molecular Formula C55H88O26
Prediction Swissadme 0.0
Inchi Key CAQUUOCBRQLYOC-MHMNGBRGSA-N
Fcsp3 0.9636363636363636
Logs -4.546
Rotatable Bond Count 13.0
Logd 2.632
Compound Name (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1164.56
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1164.56
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1165.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -4.493154600000006
Inchi InChI=1S/C55H88O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)44(33(17-58)76-50)77-52-47(46(38(64)32(16-57)75-52)79-49-41(67)36(62)29(60)20-71-49)80-51-43(69)45(37(63)31(15-56)74-51)78-48-40(66)35(61)28(59)19-70-48/h5,21-22,24-52,56-69H,6-20H2,1-4H3/t21-,22+,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+,52+,53+,54+,55-/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=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)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1
Nring 7.0
Defined Bond Stereocenter Count 0.0

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