(4S,5S)-4,5-dihydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one
PubChem CID: 101999361
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,5S)-4,5-dihydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C14H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNAJLGDVEHBLFR-GDJPEOAQSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -0.64 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.933 |
| Compound Name | (4S,5S)-4,5-dihydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 334.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4899097999999999 |
| Inchi | InChI=1S/C14H22O9/c15-6-8-10(18)11(19)12(20)13(23-8)22-4-3-14(21)2-1-7(16)5-9(14)17/h1-2,8-13,15,17-21H,3-6H2/t8-,9+,10-,11+,12-,13-,14-/m1/s1 |
| Smiles | C1[C@@H]([C@@](C=CC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients