(1S,3R,5S,8S,9R,12R,13S,14R)-14-hydroxy-13-methyl-14-propan-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
PubChem CID: 101316879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,5S,8S,9R,12R,13S,14R)-14-hydroxy-13-methyl-14-propan-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWIWYCTXLKBXIO-ZPPXAVMMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.212 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.835 |
| Compound Name | (1S,3R,5S,8S,9R,12R,13S,14R)-14-hydroxy-13-methyl-14-propan-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9640786 |
| Inchi | InChI=1S/C15H18O6/c1-5(2)14(18)8-6-4-7-15(21-7)12(17)20-9(13(6,15)3)10(14)19-11(8)16/h5-10,18H,4H2,1-3H3/t6-,7+,8-,9+,10+,13-,14+,15-/m0/s1 |
| Smiles | CC(C)[C@]1([C@H]2[C@@H]3C[C@@H]4[C@]5([C@@]3([C@@H]([C@H]1OC2=O)OC5=O)C)O4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients