(1'S,2S,4'S,6'R,9'S,10'S,13'S)-6'-hydroxy-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-one
PubChem CID: 162652063
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| Compound Synonyms | CHEMBL4749897 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1'S,2S,4'S,6'R,9'S,10'S,13'S)-6'-hydroxy-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEZMBXHHTARPRP-FEUUOHNZSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.84 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.825 |
| Compound Name | (1'S,2S,4'S,6'R,9'S,10'S,13'S)-6'-hydroxy-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2962667999999997 |
| Inchi | InChI=1S/C19H26O3/c1-11-12-3-4-13-17(2)7-6-15(20)19(10-22-19)14(17)5-8-18(13,9-12)16(11)21/h12-15,20H,1,3-10H2,2H3/t12-,13-,14-,15+,17-,18-,19+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@]3([C@H]1CC[C@@]45[C@H]2CC[C@@H](C4)C(=C)C5=O)CO3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients