(6R,7S,9R,10S)-7,9-bis(4-hydroxyphenyl)-8,18-dioxapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),11(16),12,14-hexaene-3,13-diol
PubChem CID: 11453765
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6R,7S,9R,10S)-7,9-bis(4-hydroxyphenyl)-8,18-dioxapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),11(16),12,14-hexaene-3,13-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZWZALRDXMEEEK-KXSOJQAOSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.037 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.791 |
| Compound Name | (6R,7S,9R,10S)-7,9-bis(4-hydroxyphenyl)-8,18-dioxapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),11(16),12,14-hexaene-3,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.087682047058824 |
| Inchi | InChI=1S/C28H20O6/c29-15-5-1-13(2-6-15)27-25-19-9-17(31)11-21-23(19)24-20(10-18(32)12-22(24)33-21)26(25)28(34-27)14-3-7-16(30)8-4-14/h1-12,25-32H/t25-,26+,27+,28- |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H]3[C@@H]([C@H](O2)C4=CC=C(C=C4)O)C5=C6C(=CC(=C5)O)OC7=CC(=CC3=C76)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients