Lantanose A
PubChem CID: 197521
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| Compound Synonyms | Lantanose A, 145204-38-2, (2R,3S,4R,5R)-6-hydroxy-2,3,4,5-tetrakis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal, DTXSID80932532, (2R,3S,4R,5R)-6-hydroxy-2,3,4,5-tetrakis(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal, Hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]-[hexopyranosyl-(1->4)]-[hexopyranosyl-(1->5)]hexose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 435.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H][C@H][C@@H][C@@H]O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))C=O)))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2R,3S,4R,5R)-6-hydroxy-2,3,4,5-tetrakis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O26 |
| Scaffold Graph Node Bond Level | C1CCC(OCC(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 |
| Inchi Key | ZFGVMMVMFNPHAQ-HMPSZIKNSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | lantanose a |
| Functional Groups | CC=O, CO, CO[C@H](C)OC |
| Compound Name | Lantanose A |
| Exact Mass | 828.275 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.275 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 828.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H52O26/c31-1-7-13(37)17(41)21(45)27(49-7)53-11(5-35)25(55-29-23(47)19(43)15(39)9(3-33)51-29)26(56-30-24(48)20(44)16(40)10(4-34)52-30)12(6-36)54-28-22(46)18(42)14(38)8(2-32)50-28/h5,7-34,36-48H,1-4,6H2/t7-,8-,9-,10-,11+,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@H](C=O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:ISBN:9788172362461