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[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 11968364

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Topological Polar Surface Area 334.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 2040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name [(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C52H82O21
Prediction Swissadme 0.0
Inchi Key FBWYPFQXCPEOOM-WAJAKZLLSA-N
Fcsp3 0.903846153846154
Logs -4.107
Rotatable Bond Count 12.0
Logd 2.053
Compound Name [(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1042.53
Formal Charge 0.0
Monoisotopic Mass 1042.53
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1043.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -5.282783400000005
Inchi InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-66-43-41(64)37(60)42(27(20-54)69-43)72-44-39(62)35(58)32(55)23(2)67-44)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-45-38(61)33(56)26(19-53)68-45/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25?,26-,27-,28-,29?,30?,31?,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,49?,50+,51?,52?/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)O)O)O)CO)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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