xanifolia-Y2
PubChem CID: 44560533
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| Compound Synonyms | xanifolia-Y2, CHEMBL450255 |
|---|---|
| Topological Polar Surface Area | 388.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-4,7,8-trihydroxy-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 | 1.5 |
| Molecular Formula | C56H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBEXMYNTMLMUII-IROTWWIXSA-N |
| Fcsp3 | 0.8392857142857143 |
| Logs | -2.775 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.799 |
| Compound Name | xanifolia-Y2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1142.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1142.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1143.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.804736000000001 |
| Inchi | InChI=1S/C56H86O24/c1-11-23(3)46(70)79-43-44(80-47(71)24(4)12-2)56(22-59)26(19-51(43,5)6)25-13-14-29-52(7)17-16-31(55(10,72)30(52)15-18-53(29,8)54(25,9)41(66)42(56)67)75-50-40(78-49-36(64)34(62)32(60)27(20-57)73-49)38(37(65)39(77-50)45(68)69)76-48-35(63)33(61)28(21-58)74-48/h11-13,26-44,48-50,57-67,72H,14-22H2,1-10H3,(H,68,69)/b23-11-,24-12-/t26-,27+,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@@H]([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)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