methyl (4S,4aS,6aR,7S,11aS,11bR)-7-ethoxy-4a-hydroxy-4,7,11b-trimethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 11794759
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| Topological Polar Surface Area | 68.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (4S,4aS,6aR,7S,11aS,11bR)-7-ethoxy-4a-hydroxy-4,7,11b-trimethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHQLIGJFVLXIBU-HPXPNKTOSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.259 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.31 |
| Compound Name | methyl (4S,4aS,6aR,7S,11aS,11bR)-7-ethoxy-4a-hydroxy-4,7,11b-trimethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.617866857142857 |
| Inchi | InChI=1S/C23H34O5/c1-6-28-22(4)15-8-12-23(25)20(2,10-7-11-21(23,3)19(24)26-5)17(15)14-18-16(22)9-13-27-18/h9,13,15,17,25H,6-8,10-12,14H2,1-5H3/t15-,17+,20-,21-,22+,23+/m1/s1 |
| Smiles | CCO[C@]1([C@@H]2CC[C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)C(=O)OC)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients