[(1S,2R,5S,6S,9R,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methylcyclopentene-1-carboxylate
PubChem CID: 163059583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,9R,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methylcyclopentene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGFRFWVBCRSHNZ-GKRFIZMWSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.451 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.858 |
| Compound Name | [(1S,2R,5S,6S,9R,10S,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methylcyclopentene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.863051200000001 |
| Inchi | InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18-,19-,20+,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@]13CC(=O)[C@@]4([C@]2(CO[C@@]4([C@@H]3O)OC(=O)C5=C(CCC5)C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients