(1R,10R,11S)-6,10-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
PubChem CID: 10021785
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| Compound Synonyms | CHEMBL3953775 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,10R,11S)-6,10-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNTWJKOMBDNCPG-CDHQVMDDSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.649 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.746 |
| Compound Name | (1R,10R,11S)-6,10-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.303203888888889 |
| Inchi | InChI=1S/C20H14O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-5,15,22,24H,6-8H2/t15-,19-,20-/m1/s1 |
| Smiles | C1C[C@]23C4=C(C1=O)C=CC=C4O[C@@]5(O2)[C@@H](CC(=O)C6=C(C=CC(=C56)O3)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients