(4R,4aS,6aS,7R,11aS,11bR)-4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a-ol
PubChem CID: 102074800
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| Topological Polar Surface Area | 53.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R,4aS,6aS,7R,11aS,11bR)-4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJYODIQCJCZJHA-DDOIZHBBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.089 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.181 |
| Compound Name | (4R,4aS,6aS,7R,11aS,11bR)-4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4608029652173915 |
| Inchi | InChI=1S/C20H30O3/c1-13-14-5-9-20(22)18(2,12-21)7-4-8-19(20,3)16(14)11-17-15(13)6-10-23-17/h6,10,13-14,16,21-22H,4-5,7-9,11-12H2,1-3H3/t13-,14+,16+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@]3([C@@](CCC[C@@]3([C@H]2CC4=C1C=CO4)C)(C)CO)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