(4S,8R)-2,15,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione
PubChem CID: 163039129
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,8R)-2,15,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | True |
| Molecular Formula | C18H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPZHKAWKPSXJSF-AHGSNSTDSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (4S,8R)-2,15,18-trihydroxy-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 Swissadme | 0.0 |
| Exact Mass | 340.058 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 340.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1004794 |
| Inchi | InChI=1S/C18H12O7/c19-8-1-2-9(20)14-13(8)15(21)7-5-10-11(16(22)12(7)17(14)23)6-3-4-24-18(6)25-10/h1-2,5-6,18-20,22H,3-4H2/t6-,18+/m0/s1 |
| Smiles | C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ungernia Trisphaera (Plant) Rel Props:Source_db:cmaup_ingredients