Fruf(b2-6)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1a)Glc
PubChem CID: 163055516
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| Topological Polar Surface Area | 427.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -9.2 |
| Molecular Formula | C30H52O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXHQLBMWKGRPGJ-NEJDVEAASA-N |
| Fcsp3 | 1.0 |
| Logs | -0.063 |
| Rotatable Bond Count | 17.0 |
| Logd | -3.399 |
| Compound Name | Fruf(b2-6)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1a)Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.275 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.275 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 828.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9588359999999956 |
| Inchi | InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)18(40)13(4-34)54-30)9-50-29(24(46)17(39)12(3-33)53-29)8-49-28(7-36)23(45)19(41)14(55-28)5-48-27(6-35)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients