(4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
PubChem CID: 44575745
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| Compound Synonyms | CHEMBL521317 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C24H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTJADGLZHRIXSG-ONWIAJSPSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.832 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.686 |
| Compound Name | (4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3647464000000014 |
| Inchi | InChI=1S/C24H40O12/c1-11(4-5-12-6-7-13(26)8-24(12,2)3)34-23-21(32)19(30)17(28)15(36-23)10-33-22-20(31)18(29)16(27)14(9-25)35-22/h6-7,11-12,14-23,25,27-32H,4-5,8-10H2,1-3H3/t11-,12+,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-/m1/s1 |
| Smiles | C[C@H](CC[C@H]1C=CC(=O)CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all