[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium
PubChem CID: 5320070
Connections displayed (default: 10).
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| Topological Polar Surface Area | 299.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium |
| Prediction Hob | 0.0 |
| Xlogp | -5.6 |
| Molecular Formula | C20H36N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCXHJKPMEANTKH-PAMNUAOZSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.085 |
| Rotatable Bond Count | 10.0 |
| Logd | -3.097 |
| Compound Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.201 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.7799689999999985 |
| Inchi | InChI=1S/C20H36N2O17/c1-22(33)21-5-34-18-14(31)16(10(27)7(3-24)35-18)39-20-15(32)17(11(28)8(4-25)37-20)38-19-13(30)12(29)9(26)6(2-23)36-19/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17+,18+,19+,20+/m1/s1 |
| Smiles | C[N+](=NCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients