(1S,2R,6S,8R,9R,10S,11R,12R,13R,14R,17R)-9,10,13-trihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,16-dione
PubChem CID: 44614659
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| Compound Synonyms | CHEMBL1080144 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,6S,8R,9R,10S,11R,12R,13R,14R,17R)-9,10,13-trihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUIVRLHBHXFXOU-WFWUNYDFSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.579 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.147 |
| Compound Name | (1S,2R,6S,8R,9R,10S,11R,12R,13R,14R,17R)-9,10,13-trihydroxy-2,6,11,17-tetramethyl-7,15-dioxapentacyclo[12.2.1.02,12.05,11.06,8]heptadec-4-ene-3,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4566428 |
| Inchi | InChI=1S/C19H24O7/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/h5-6,9-15,21-23H,1-4H3/t6-,9-,10+,11-,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@H]([C@@H]5[C@]4(O5)C)O)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