[(1R,2R,4R,5R,8S,9R,10S,11S,13R,15S)-11-acetyloxy-2,8,13,15-tetrahydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 145975262
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| Compound Synonyms | CHEMBL4202405 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4R,5R,8S,9R,10S,11S,13R,15S)-11-acetyloxy-2,8,13,15-tetrahydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMJCXEBOHYVOTC-GKKCYDTCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.581 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.779 |
| Compound Name | [(1R,2R,4R,5R,8S,9R,10S,11S,13R,15S)-11-acetyloxy-2,8,13,15-tetrahydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.466972800000001 |
| Inchi | InChI=1S/C24H36O8/c1-12-20(29)24-10-23(12,30)9-15(32-14(3)26)19(24)22(5)16(8-18(24)28)21(4,7-6-17(22)27)11-31-13(2)25/h15-20,27-30H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@](C3)(C(=C)[C@H]4O)O)OC(=O)C)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients