Sorbifoliaside D
PubChem CID: 66552777
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| Compound Synonyms | sorbifoliaside D, CHEMBL2058430 |
|---|---|
| Topological Polar Surface Area | 404.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C59H96O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSQQDTHJAQSLQB-QJPROXSFSA-N |
| Fcsp3 | 0.9152542372881356 |
| Logs | -2.531 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.602 |
| Compound Name | Sorbifoliaside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1204.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1204.62 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1205.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.967630400000006 |
| Inchi | InChI=1S/C59H96O25/c1-10-25(2)49(75)84-46-38(65)31(23-77-51-43(70)40(67)36(63)29(21-61)80-51)82-53(45(46)72)83-34-14-15-56(7)32(55(34,5)6)13-16-58(9)33(56)12-11-26-27-19-54(3,4)47(73)48(74)59(27,18-17-57(26,58)8)24-78-52-44(71)41(68)37(64)30(81-52)22-76-50-42(69)39(66)35(62)28(20-60)79-50/h10-11,27-48,50-53,60-74H,12-24H2,1-9H3/b25-10-/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,50+,51+,52+,53-,56-,57+,58+,59-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all