[(4aS,5R,6R,6aS,7S,11aS,11bR)-6,7-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
PubChem CID: 139051521
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| Compound Synonyms | CHEMBL4165037 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aS,5R,6R,6aS,7S,11aS,11bR)-6,7-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBIUKECVLVOBBX-JXMCYTAKSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.307 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.762 |
| Compound Name | [(4aS,5R,6R,6aS,7S,11aS,11bR)-6,7-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.396893637037038 |
| Inchi | InChI=1S/C22H32O5/c1-12(23)27-18-17(24)16-14(11-15-13(7-10-26-15)22(16,5)25)21(4)9-6-8-20(2,3)19(18)21/h7,10,14,16-19,24-25H,6,8-9,11H2,1-5H3/t14-,16-,17+,18-,19-,21+,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C([C@@]2(C)O)C=CO3)[C@@]4([C@@H]1C(CCC4)(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients