Dothistromin
PubChem CID: 108014
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| Compound Synonyms | Dothistromin, 31456-72-1, 27USW980DL, (4R,6R,8S)-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione, Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,3a,4,6,9-pentahydroxy-, (2R,3aR,12aS)-, UNII-27USW980DL, Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,3a,4,6,9-pentahydroxy-, stereoisomer, CHEBI:4704, DTXSID50953471, ANTHRA(2,3-B)FURO(3,2-D)FURAN-5,10-DIONE, 2,3,3A,12A-TETRAHYDRO-2,3A,4,6,9-PENTAHYDROXY-, (2R-(2.ALPHA.,3A.BETA.,12A.BETA.))-, Q27106442, 2,3a,4,6,9-Pentahydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,6R,8S)-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBPGRTYADYGYRG-AHBCHLHISA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.535 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.594 |
| Compound Name | Dothistromin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.264555888888889 |
| Inchi | InChI=1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1 |
| Smiles | C1[C@@H](O[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ungernia Trisphaera (Plant) Rel Props:Source_db:cmaup_ingredients