(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol
PubChem CID: 102318038
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C34H68O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTSUVFCOVQACBU-YEWMRRCZSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.992 |
| Rotatable Bond Count | 29.0 |
| Logd | 3.559 |
| Compound Name | (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.486 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 620.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.758935800000005 |
| Inchi | InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33+,34+/m1/s1 |
| Smiles | C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients