(1S,4S,4aR,10aR,11aR,11bS)-1-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 155528081
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| Compound Synonyms | CHEMBL4460254 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,4aR,10aR,11aR,11bS)-1-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOTCGCGAAWOAGC-OXAWTZHMSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.075 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.637 |
| Compound Name | (1S,4S,4aR,10aR,11aR,11bS)-1-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1140280000000002 |
| Inchi | InChI=1S/C20H28O4/c1-11-13-8-12-4-5-16-19(2,10-21)7-6-17(22)20(16,3)14(12)9-15(13)24-18(11)23/h8,14-17,21-22H,4-7,9-10H2,1-3H3/t14-,15-,16-,17+,19-,20+/m1/s1 |
| Smiles | CC1=C2C=C3CC[C@@H]4[C@@](CC[C@@H]([C@]4([C@@H]3C[C@H]2OC1=O)C)O)(C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients