(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one
PubChem CID: 163071705
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C23H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUMXMFWUFRFNQK-OWNZSMNJSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.494 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.906 |
| Compound Name | (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9733356 |
| Inchi | InChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@]5(C4)COC(O5)(C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Frasera Caroliniensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pseudoscleropodium Purum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sorbus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients