[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,4R,5R)-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 155547975
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| Compound Synonyms | CHEMBL4535070 |
|---|---|
| Topological Polar Surface Area | 393.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,4R,5R)-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C57H92O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOZLKKUTUALIMS-QMWFYOJVSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.094 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.48 |
| Compound Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,4R,5R)-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1176.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1176.59 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1177.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6229956000000065 |
| Inchi | InChI=1S/C57H92O25/c1-23-44(79-35-15-26(58)28(60)19-73-35)40(68)43(71)48(77-23)80-45-37(65)30(62)21-75-50(45)82-51(72)57-14-13-52(2,3)16-25(57)24-9-10-33-54(6)17-27(59)46(53(4,5)32(54)11-12-55(33,7)56(24,8)18-34(57)63)81-49-42(70)39(67)38(66)31(78-49)22-76-47-41(69)36(64)29(61)20-74-47/h9,23,25-50,58-71H,10-22H2,1-8H3/t23-,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-,54-,55+,56+,57+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1C[C@H]([C@@H](CO1)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients