(1S,4aR,10aS,11aR,11bR)-1-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 155525601
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| Compound Synonyms | CHEMBL4457052 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aR,10aS,11aR,11bR)-1-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYMBGNKPFQQVON-SUFIHLRJSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.423 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.238 |
| Compound Name | (1S,4aR,10aS,11aR,11bR)-1-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8494342 |
| Inchi | InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)8-7-17(21)20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15+,16-,17+,20+/m1/s1 |
| Smiles | CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@@H]2OC1=O)([C@H](CCC4(C)C)O)C |
| 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