[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,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: 22524405
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 299.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Azo and Azoxy alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]CO))O[C@@H][C@@H]6O))OCN=[N+]C)[O-])))))))))))[C@@H][C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCOCC3)C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,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 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36N2O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCOCC3)C2)OC1 |
| Inchi Key | FCXHJKPMEANTKH-WBAVWJKJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | neocycasin c |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, C[N+]([O-])=NCO[C@H](C)OC |
| Compound Name | [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,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 |
| Exact Mass | 576.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.201 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 576.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| 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-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Reference:ISBN:9788185042053