Dicerandrol C
PubChem CID: 11093875
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dicerandrol C, CHEBI:65766, (5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate, Dicerandrols C, CHEMBL507894, DTXSID401336290, 361445-55-8, Q27134253, [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C38H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYQPTDIMYDSMHS-ACMZUNAXSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.833 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.349 |
| Compound Name | Dicerandrol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 750.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1063216444444475 |
| Inchi | InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients