[(1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
PubChem CID: 100968399
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBJGIQUVRQCMSY-PXJXPABCSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.397 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.175 |
| Compound Name | [(1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.169303221052632 |
| Inchi | InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16-,19-,20-,21-,22+,25-,26-,27-,28+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]3(COC(=O)C[C@@H]3OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients