[(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] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-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: 155510899
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| Compound Synonyms | CHEMBL4435174 |
|---|---|
| Topological Polar Surface Area | 372.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| 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] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-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 | -0.5 |
| Molecular Formula | C57H92O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQQNUYZCCRCGQK-PHWDVUOMSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.346 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.315 |
| 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] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-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 | 1160.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1160.6 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1161.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.901801800000006 |
| Inchi | InChI=1S/C57H92O24/c1-24-44(78-35-17-27(58)29(60)20-72-35)40(67)43(70)48(76-24)79-45-37(64)31(62)22-74-50(45)81-51(71)57-15-13-52(2,3)18-26(57)25-9-10-34-54(6)19-28(59)46(53(4,5)33(54)11-12-56(34,8)55(25,7)14-16-57)80-49-42(69)39(66)38(65)32(77-49)23-75-47-41(68)36(63)30(61)21-73-47/h9,24,26-50,58-70H,10-23H2,1-8H3/t24-,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@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(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@@H]3CC(CC4)(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