Gul(b1-6)Gal(b1-6)Gal(b1-6)Gal(b1-6)b-Glc
PubChem CID: 23304469
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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 | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -11.2 |
| Molecular Formula | C30H52O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKJNEIZIUZSCIE-NXMCMFMLSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.267 |
| Rotatable Bond Count | 13.0 |
| Logd | -5.642 |
| Compound Name | Gul(b1-6)Gal(b1-6)Gal(b1-6)Gal(b1-6)b-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 | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.917035999999993 |
| Inchi | InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients