[(4R,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
PubChem CID: 10498753
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMEXOYVGFCBAQV-XVBHLLIISA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.38 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.555 |
| Compound Name | [(4R,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.583470492307693 |
| Inchi | InChI=1S/C22H32O4/c1-14-16-6-10-22(24)20(3,13-26-15(2)23)8-5-9-21(22,4)18(16)12-19-17(14)7-11-25-19/h7,11,14,16,18,24H,5-6,8-10,12-13H2,1-4H3/t14-,16+,18+,20-,21-,22-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@]3([C@@](CCC[C@@]3([C@H]2CC4=C1C=CO4)C)(C)COC(=O)C)O |
| 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