Citrusoside D
PubChem CID: 50901243
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| Compound Synonyms | Citrusoside D, CHEBI:70472, CHEMBL1651086, Q27138809, 1255789-54-8 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-O-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-4-yl] 5-O-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-hydroxy-3-methylpentanedioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C31H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQCKBNSJKRJRSM-PCWNKMJXSA-N |
| Fcsp3 | 0.5806451612903226 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Citrusoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.237 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 652.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.481835634782611 |
| Inchi | InChI=1S/C31H40O15/c1-15(2)42-29-26(37)28(25(36)20(13-32)44-29)46-24(35)12-31(5,39)11-23(34)45-21(30(3,4)38)14-41-27-16-6-7-22(33)43-19(16)10-18-17(27)8-9-40-18/h6-10,15,20-21,25-26,28-29,32,36-39H,11-14H2,1-5H3/t20-,21-,25-,26-,28+,29-,31?/m1/s1 |
| Smiles | CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC(C)(CC(=O)O[C@H](COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C(C)(C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all