Isobauerenyl acetate
PubChem CID: 181096
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| Compound Synonyms | 18541-62-3, Isobauerenyl acetate, Isobauerenol, acetate, DTXSID40939966, GXGXUGKOSZFXNS-AULXUAOGSA-N, Isobauerenol (8-bauerenol) acetate, D:C-Friedours-8-en-3beta-ol acetate, 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXGXUGKOSZFXNS-AULXUAOGSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.878 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.871 |
| Compound Name | Isobauerenyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.467049200000002 |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h20-21,25-27H,10-19H2,1-9H3/t20-,21+,25+,26+,27-,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2[C@H]1C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)OC(=O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients