[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium
PubChem CID: 5320072
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C14H26N2O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWCOZZDPPHATGK-ZHIRIGJVSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.382 |
| Rotatable Bond Count | 7.0 |
| Logd | -2.678 |
| Compound Name | [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.149 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 414.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.9320432000000001 |
| Inchi | InChI=1S/C14H26N2O12/c1-16(24)15-4-25-13-11(23)9(21)12(6(3-18)27-13)28-14-10(22)8(20)7(19)5(2-17)26-14/h5-14,17-23H,2-4H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14?/m1/s1 |
| Smiles | C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients