(1S,2R,5S,8S,9S,10S,11R,12R,13R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,15-dione
PubChem CID: 56842876
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| Compound Synonyms | 441334-14-1, 2,5-Methanonaphth(1,2-d)oxepin-4,6-dione, 1,2,5,5a,7,7a,10,11,11a,11b-decahydro-1,10,11-trihydroxy-5a,8,11a,12-tetramethyl-, (1R,2R,5S,5aR,7aS,10S,11S,11aS,11bR,12R)-rel-(+)- |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5S,8S,9S,10S,11R,12R,13R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFEUJUXMHXWDQS-WDYRSAJKSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.965 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.765 |
| Compound Name | (1S,2R,5S,8S,9S,10S,11R,12R,13R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8613482000000006 |
| Inchi | InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8?,9-,10-,12+,13-,14+,15+,16+,18-,19-/m0/s1 |
| Smiles | CC1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=C[C@@H]([C@H]4O)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients