ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate
PubChem CID: 24764076
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZEDVIPVFYXKDH-ODQHEUEKSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.232 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.683 |
| Compound Name | ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.151362799999999 |
| Inchi | InChI=1S/C22H32O4/c1-6-26-21(25)18-10-9-16-8-7-14(2)11-17(23)12-15(3)13-19(24)20(18)22(16,4)5/h12,16-17,23H,2,6-11,13H2,1,3-5H3/b15-12+/t16-,17+/m1/s1 |
| Smiles | CCOC(=O)C1=C2C(=O)C/C(=C/[C@H](CC(=C)CC[C@@H](C2(C)C)CC1)O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients