[(1R,8S,10S,13S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-13-yl] acetate
PubChem CID: 132577515
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| Compound Synonyms | CHEMBL4092705 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,8S,10S,13S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-13-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWSDEISFUQPGFZ-ROWOMKEUSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.953 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.993 |
| Compound Name | [(1R,8S,10S,13S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-13-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.572601844444445 |
| Inchi | InChI=1S/C22H30O5/c1-11(2)14-6-15-16-7-17-21(4,5)8-13(27-12(3)23)9-22(17,10-26-16)18(15)20(25)19(14)24/h6,11,13,16-17,24-25H,7-10H2,1-5H3/t13-,16-,17-,22+/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(C[C@H](CC4(C)C)OC(=O)C)CO3)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients