[(5S,5aR,6S,9aR,10aS)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl] acetate
PubChem CID: 162938804
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(5S,5aR,6S,9aR,10aS)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICLDZZKGYDAVSP-ZROJVYTPSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.371 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.025 |
| Compound Name | [(5S,5aR,6S,9aR,10aS)-5-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.084591400000001 |
| Inchi | InChI=1S/C24H36O5/c1-14(2)18-10-11-22(6)13-24(27)15(3)8-9-20(28-16(4)25)23(24,7)21(12-19(18)22)29-17(5)26/h14,20-21,27H,3,8-13H2,1-2,4-7H3/t20-,21-,22-,23+,24+/m0/s1 |
| Smiles | CC(C)C1=C2C[C@@H]([C@]3([C@H](CCC(=C)[C@@]3(C[C@@]2(CC1)C)O)OC(=O)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients