6-O-phosphono-alpha-D-glucopyranosyl 6-O-{2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]octacosanoyl}-alpha-D-glucopyranoside
PubChem CID: 90659177
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:133317, 6'-O-mycolyltrehalose-6'phosphate, 6'-mycolyl-alpha,alpha-trehalose-6-phosphate, 6-O-phosphono-alpha-D-glucopyranosyl 6-O-{2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]octacosanoyl}-alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 107.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[(1R)-1-hydroxy-16-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]hexadecyl]octacosanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 32.0 |
| Is Pains | False |
| Molecular Formula | C90H173O16P |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXOBNDAJNVBERI-BGZCIIMLSA-N |
| Fcsp3 | 0.9888888888888888 |
| Rotatable Bond Count | 79.0 |
| Compound Name | 6-O-phosphono-alpha-D-glucopyranosyl 6-O-{2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]octacosanoyl}-alpha-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1541.25 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1541.25 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 1542.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -24.354758399999994 |
| Inchi | InChI=1S/C90H173O16P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(98)102-72-80-82(92)84(94)86(96)89(104-80)106-90-87(97)85(95)83(93)81(105-90)73-103-107(99,100)101)79(91)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-97H,3-73H2,1-2H3,(H2,99,100,101)/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients