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16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(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]icosane-6,2'-oxane]-10-one

PubChem CID: 11968440

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Topological Polar Surface Area 510.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 95.0
Isotope Atom Count 0.0
Molecular Complexity 2570.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name 16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(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]icosane-6,2'-oxane]-10-one
Prediction Hob 0.0
Xlogp -5.2
Molecular Formula C62H100O33
Prediction Swissadme 0.0
Inchi Key KECRNPSILUVALW-PMAIBPDVSA-N
Fcsp3 0.9838709677419356
Logs -2.378
Rotatable Bond Count 17.0
Logd -2.382
Compound Name 16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(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]icosane-6,2'-oxane]-10-one
Prediction Hob Swissadme 0.0
Exact Mass 1372.61
Formal Charge 0.0
Monoisotopic Mass 1372.61
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1373.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 41.0
Total Bond Stereocenter Count 0.0
Esol -3.9447838000000095
Inchi InChI=1S/C62H100O33/c1-21-7-10-62(83-19-21)22(2)36-29(95-62)12-27-25-6-5-23-11-24(8-9-60(23,3)26(25)13-35(69)61(27,36)4)84-55-46(79)43(76)50(34(18-67)89-55)91-59-53(94-57-45(78)42(75)38(71)31(15-64)86-57)52(40(73)33(17-66)88-59)93-54-47(80)49(28(68)20-82-54)90-58-48(81)51(39(72)32(16-65)87-58)92-56-44(77)41(74)37(70)30(14-63)85-56/h21-34,36-59,63-68,70-81H,5-20H2,1-4H3/t21?,22?,23?,24?,25?,26?,27?,28-,29?,30-,31-,32-,33-,34-,36?,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54+,55-,56+,57+,58+,59+,60?,61?,62?/m1/s1
Smiles CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1
Nring 12.0
Defined Bond Stereocenter Count 0.0

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