(17S)-5,13,17-Trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
PubChem CID: 5565648
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| Compound Synonyms | (17S)-5,13,17-Trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde, CHEBI:144220 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H12O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQTKVXCQLZIJPP-SFHVURJKSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.608 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.208 |
| Compound Name | (17S)-5,13,17-Trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.043 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 388.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.157003657142857 |
| Inchi | InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3/t18-/m0/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)O[C@@H]4O)C=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients