xanifolia-Y8
PubChem CID: 44560531
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| Compound Synonyms | xanifolia-Y8, CHEMBL506029 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C56H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKXRAFFAJLEWCU-DMTBMMKBSA-N |
| Fcsp3 | 0.8392857142857143 |
| Logs | -2.87 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.909 |
| Compound Name | xanifolia-Y8 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1126.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1126.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1127.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.316642200000003 |
| Inchi | InChI=1S/C56H86O23/c1-11-24(3)46(69)78-43-44(79-47(70)25(4)12-2)56(23-59)27(19-51(43,5)6)26-13-14-30-52(7)17-16-33(55(10,71)31(52)15-18-53(30,8)54(26,9)20-32(56)60)74-50-42(77-49-38(65)36(63)34(61)28(21-57)72-49)40(39(66)41(76-50)45(67)68)75-48-37(64)35(62)29(22-58)73-48/h11-13,27-44,48-50,57-66,71H,14-23H2,1-10H3,(H,67,68)/b24-11-,25-12-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,48-,49-,50+,52+,53+,54+,55+,56-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all