Sucutinirane E
PubChem CID: 44130070
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| Compound Synonyms | Sucutinirane E, ((4aS,5R,6R,6aS,7R,11aS,11bR)-6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-5-yl) acetate, [(4aS,5R,6R,6aS,7R,11aS,11bR)-6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate, CHEMBL557897, 40776-53-2 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aS,5R,6R,6aS,7R,11aS,11bR)-6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFPBRZZBJVPWPJ-QMXKAFJASA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.476 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.538 |
| Compound Name | Sucutinirane E |
| Prediction Hob Swissadme | 0.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.090470492307693 |
| Inchi | InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)18(24)19(26-13(2)23)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19-,20-,22+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@H]4[C@H]([C@@H]2O)OC(=O)C)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all