(1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
PubChem CID: 44584106
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| Compound Synonyms | CHEMBL465809 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HPRCMYHWQYUZKB-VOJFVSQTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9468840000000003 |
| Inchi | InChI=1S/C18H16O6/c1-19-14-4-10-12(5-15(14)20-2)21-7-11-9-3-16-17(23-8-22-16)6-13(9)24-18(10)11/h3-6,11,18H,7-8H2,1-2H3/t11-,18-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients