Actrin-3-one
PubChem CID: 46881253
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| Compound Synonyms | actrin-3-one, CHEMBL1087438 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,3S,4R,7R,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXDBMKBCSMHZLE-PCZUTQTQSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -4.37 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.957 |
| Compound Name | Actrin-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.250570200000001 |
| Inchi | InChI=1S/C31H48O4/c1-17-14-19-18(26(4,5)34)15-31(35-19)23(17)27(6)12-13-30-16-29(30)11-10-22(32)25(2,3)20(29)8-9-21(30)28(27,7)24(31)33/h17-21,23-24,33-34H,8-16H2,1-7H3/t17-,18+,19-,20+,21+,23-,24-,27-,28-,29-,30+,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CCC(=O)C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)C)O2)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients