Enmein-3-acetate
PubChem CID: 323628
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| Compound Synonyms | NSC285658, 7122-00-1, ENMEIN-3-ACETATE, DTXSID00314553, NSC-285658, NCI60_002338 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,6R,8S,9S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWJMINDXYBAFMN-CIRVQHMCSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.747 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.976 |
| Compound Name | Enmein-3-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.733945800000001 |
| Inchi | InChI=1S/C22H28O7/c1-10-12-5-6-13-21(8-12,17(10)24)19(26)29-15-7-14(28-11(2)23)20(3,4)16-18(25)27-9-22(13,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12?,13?,14-,15-,16+,18+,21?,22?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2C3(CO[C@@H]([C@H]3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients