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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5S,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

PubChem CID: 11968917

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Topological Polar Surface Area 485.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 88.0
Isotope Atom Count 0.0
Molecular Complexity 2460.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5S,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
Prediction Hob 0.0
Xlogp -4.9
Molecular Formula C59H96O29
Prediction Swissadme 0.0
Inchi Key MAUQASIQXOAFNK-OCIZSISOSA-N
Fcsp3 0.9152542372881356
Logs -2.438
Rotatable Bond Count 20.0
Logd -1.414
Compound Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5S,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1268.6
Formal Charge 0.0
Monoisotopic Mass 1268.6
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1269.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -3.303205600000007
Inchi InChI=1S/C59H96O29/c1-24-36(68)47(87-52-48(43(75)39(71)30(19-62)84-52)88-50-45(77)41(73)38(70)29(18-61)83-50)46(78)51(82-24)86-35-10-11-55(3)32(56(35,4)22-63)9-12-57(5)33(55)8-7-25-26-15-54(2,13-14-59(26,23-64)34(67)16-58(25,57)6)53(79)81-21-31-40(72)42(74)44(76)49(85-31)80-20-28(66)37(69)27(65)17-60/h7-8,24,27-52,60-78H,9-23H2,1-6H3/t24-,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+,54+,55+,56+,57-,58-,59-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@@](CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OCC(C(C(CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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