(1R,2S,3S,7S,9R,13R,14S,15S,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
PubChem CID: 46878938
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| Compound Synonyms | CHEMBL1079670 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,3S,7S,9R,13R,14S,15S,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQHDMRQEBBKJIQ-LYLQSLJVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.772 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.628 |
| Compound Name | (1R,2S,3S,7S,9R,13R,14S,15S,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9341094000000005 |
| Inchi | InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14-,15-,16+,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1(CC(=O)O4)O)C)C(=CC(=O)[C@H]3O)C)C)O)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