(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
PubChem CID: 44584113
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| Compound Synonyms | CHEMBL444391 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GPFUEUABGPAZKE-BONVTDFDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8044778 |
| Inchi | InChI=1S/C18H16O7/c1-20-17-11(19)3-9-15-10(6-22-16(9)18(17)21-2)8-4-13-14(24-7-23-13)5-12(8)25-15/h3-5,10,15,19H,6-7H2,1-2H3/t10-,15-/m0/s1 |
| Smiles | COC1=C(C=C2[C@H]3[C@@H](COC2=C1OC)C4=CC5=C(C=C4O3)OCO5)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients