Rosthornin B
PubChem CID: 91895327
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| Compound Synonyms | Rosthornin B, 125181-21-7, [(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, (-)-Rosthornin B, HY-N1339, AKOS032962231, DA-67289, FS-10267, CS-0016747 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVPVWNQCJBMJLV-VKIZWZQCSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.944 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.57 |
| Compound Name | Rosthornin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4955798000000007 |
| Inchi | InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16-,17+,18+,19-,21-,22+,23-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients