[(2R,3R,4S,5R,6R)-4-[(2S,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]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium
PubChem CID: 6325730
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 378.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-[(2S,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]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium |
| Prediction Hob | 0.0 |
| Xlogp | -7.2 |
| Molecular Formula | C26H46N2O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJXXJSHMPIGZTI-MWFWGHAWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.873 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.348 |
| Compound Name | [(2R,3R,4S,5R,6R)-4-[(2S,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]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.254 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 738.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.9743947999999967 |
| Inchi | InChI=1S/C26H46N2O22/c1-28(42)27-6-43-23-17(39)20(12(34)8(3-30)44-23)49-25-19(41)22(14(36)10(5-32)46-25)50-26-18(40)21(13(35)9(4-31)47-26)48-24-16(38)15(37)11(33)7(2-29)45-24/h7-26,29-41H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+/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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)[O-] |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients