xanifolia-Y3
PubChem CID: 44560534
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | xanifolia-Y3, CHEMBL506801 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C56H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIHFRRZHVHNGFQ-PTEMOXQYSA-N |
| Fcsp3 | 0.8392857142857143 |
| Logs | -3.181 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.066 |
| Compound Name | xanifolia-Y3 |
| 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 | 27.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.593842200000002 |
| Inchi | InChI=1S/C56H86O23/c1-11-23(3)47(70)78-44-45(79-48(71)24(4)12-2)56(22-59)28(19-52(44,6)7)27-13-14-32-53(8)17-16-29(25(5)26(53)15-18-54(32,9)55(27,10)42(66)43(56)67)72-51-41(77-50-37(64)35(62)33(60)30(20-57)73-50)39(38(65)40(76-51)46(68)69)75-49-36(63)34(61)31(21-58)74-49/h11-13,25-26,28-45,49-51,57-67H,14-22H2,1-10H3,(H,68,69)/b23-11-,24-12-/t25-,26-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,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@H]5C)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 Sorbaria Sorbifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all