(1S,12R,20R)-16,20-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
PubChem CID: 24175352
Connections displayed (default: 10).
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| Compound Synonyms | MEGxp0_002037 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | DBTYNEYODANUIL-OKZBNKHCSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (1S,12R,20R)-16,20-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12R,20R)-16,20-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.9720840000000006 |
| Inchi | InChI=1S/C18H16O6/c1-19-9-3-4-10-12(5-9)24-18(20-2)16-11-6-14-15(22-8-21-14)7-13(11)23-17(10)16/h3-7,16-18H,8H2,1-2H3/t16-,17-,18+/m0/s1 |
| Smiles | CO[C@H]1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)OC)OC4=CC5=C(C=C24)OCO5 |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H16O6 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients