[(1R,2R,4R,8S,9R,10S,13R,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 70698225
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| Compound Synonyms | CHEMBL5271596, CHEBI:70376, Q27138716 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4R,8S,9R,10S,13R,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWBSIMCZPHJUNZ-SPYHJPNNSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,2R,4R,8S,9R,10S,13R,16R)-2,8,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.957450400000001 |
| Inchi | InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,19-,21+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H]3CC[C@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients