Lantanose B
PubChem CID: 3083407
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| Compound Synonyms | Lantanose B, 145204-39-3, DTXSID80162938, (2R,3S,4R,5R)-2,3,4,5,6-pentakis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal, D-Glucose, O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-, (2R,3S,4R,5R)-2,3,4,5,6-pentakis(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)hexanal, DTXCID3085429 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 514.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC(CC2CCCCC2)C(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | O=C[C@@H][C@H][C@@H][C@H]O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))CO[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)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC(OC2CCCCO2)C(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2R,3S,4R,5R)-2,3,4,5,6-pentakis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -11.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H62O31 |
| Scaffold Graph Node Bond Level | C1CCC(OCC(OC2CCCCO2)C(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOFRQWRQGKHJOD-JVUSUTMOSA-N |
| Fcsp3 | 0.9722222222222222 |
| Rotatable Bond Count | 20.0 |
| Synonyms | lantanose b |
| Functional Groups | CC=O, CO, CO[C@H](C)OC |
| Compound Name | Lantanose B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 990.328 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 990.328 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 990.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 2.518661799999994 |
| Inchi | InChI=1S/C36H62O31/c37-1-8-15(43)20(48)25(53)32(59-8)58-7-14(65-34-27(55)22(50)17(45)10(3-39)61-34)31(67-36-29(57)24(52)19(47)12(5-41)63-36)30(66-35-28(56)23(51)18(46)11(4-40)62-35)13(6-42)64-33-26(54)21(49)16(44)9(2-38)60-33/h6,8-41,43-57H,1-5,7H2/t8-,9-,10-,11-,12-,13+,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([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[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)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:Source_db:cmaup_ingredients;npass_chem_all