(2R,3R,4S,5S,6R)-2-deca-4,6-diynoxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 46830349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-deca-4,6-diynoxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C21H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOFOQQHNACWIOH-RHAOSNMYSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.294 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.376 |
| Compound Name | (2R,3R,4S,5S,6R)-2-deca-4,6-diynoxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3654574000000006 |
| Inchi | InChI=1S/C21H32O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h14-20,22-27H,2-3,8-13H2,1H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 |
| Smiles | CCCC#CC#CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients