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(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8R,9S,12R,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3S,4R,5R,6S)-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'-oxolane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 163039718

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Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 1970.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8R,9S,12R,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3S,4R,5R,6S)-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'-oxolane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.5
Molecular Formula C51H82O22
Prediction Swissadme 0.0
Inchi Key WBVBTCFOEXVGFT-HGTUHJEKSA-N
Fcsp3 0.9607843137254902
Logs -2.735
Rotatable Bond Count 11.0
Logd 1.366
Compound Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8R,9S,12R,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3S,4R,5R,6S)-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'-oxolane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1046.53
Formal Charge 0.0
Monoisotopic Mass 1046.53
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1047.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -4.667909000000003
Inchi InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-39(61)36(58)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-46-41(63)38(60)42(30(18-53)69-46)70-47-43(37(59)33(55)22(3)66-47)71-45-40(62)35(57)32(54)21(2)65-45/h7,20-22,24-47,52-63H,8-19H2,1-6H3/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-,47-,48-,49+,50+,51+/m1/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[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)O[C@]19CC[C@](O9)(C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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