Sorbifoliaside F
PubChem CID: 66552845
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | sorbifoliaside F, CHEMBL2058432 |
|---|---|
| Topological Polar Surface Area | 489.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 98.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4R,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-acetyloxy-3-hydroxy-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 | -1.5 |
| Molecular Formula | C67H108O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQPIHQHVTWOTDZ-GFDWXXGQSA-N |
| Fcsp3 | 0.9104477611940298 |
| Logs | -2.316 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.167 |
| Compound Name | Sorbifoliaside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1408.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1408.69 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1409.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2609340000000016 |
| Inchi | InChI=1S/C67H108O31/c1-11-27(2)56(86)97-52-50(83)60(95-35(51(52)90-28(3)71)25-88-58-48(81)44(77)40(73)32(22-69)92-58)96-38-15-16-64(8)36(63(38,6)7)14-17-66(10)37(64)13-12-29-30-20-62(4,5)54(84)55(85)67(30,19-18-65(29,66)9)26-89-61-53(98-59-49(82)45(78)41(74)33(23-70)93-59)46(79)42(75)34(94-61)24-87-57-47(80)43(76)39(72)31(21-68)91-57/h11-12,30-55,57-61,68-70,72-85H,13-26H2,1-10H3/b27-11-/t30-,31+,32+,33+,34+,35+,36-,37+,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,57+,58+,59-,60-,61+,64-,65+,66+,67-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC([C@H]([C@@H]7O)O)(C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all