(1S,2R,6S,8S,9S,10R,12R,13R,16R)-6,8,9,12-tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-ene-3,15-dione
PubChem CID: 118708394
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| Compound Synonyms | CHEMBL3317741 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,6S,8S,9S,10R,12R,13R,16R)-6,8,9,12-tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-ene-3,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUFLNHZPMHQJKG-LVRHHSPXSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.528 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.063 |
| Compound Name | (1S,2R,6S,8S,9S,10R,12R,13R,16R)-6,8,9,12-tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-ene-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4565420000000002 |
| Inchi | InChI=1S/C19H26O7/c1-7-11-16(24)26-13(7)12(22)14-18(3)9(5-10(21)19(11,14)4)17(2,25)6-8(20)15(18)23/h5,7-8,11-15,20,22-23,25H,6H2,1-4H3/t7-,8+,11-,12+,13-,14?,15-,17+,18+,19+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H](C3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H]([C@H](C[C@]4(C)O)O)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients