[(2S,4R,5R,5aR,8S,9aR,10aS)-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] acetate
PubChem CID: 5316402
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQWZDNDYRRTDQU-ANQJQEBTSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.122 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.481 |
| Compound Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0060496000000003 |
| Inchi | InChI=1S/C22H34O6/c1-11-14-9-22(20(4,5)27)10-16(25)12(2)17(22)18(26)19(28-13(3)23)21(14,6)8-7-15(11)24/h14-16,18-19,24-27H,1,7-10H2,2-6H3/t14-,15+,16+,18-,19+,21-,22+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients