(1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione
PubChem CID: 44614660
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| Compound Synonyms | CHEMBL1080145 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKGVDBBMEXXFGZ-DAEDATHESA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.556 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.531 |
| Compound Name | (1S,2R,10S,11R,12R,13R,14R,17R)-10,13-dihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,9,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7150436000000004 |
| Inchi | InChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3/t6-,9-,10+,12-,13-,14-,15?,17+,18+,19?/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H](C(=O)C5C4(O5)C)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients