CID 5319278
PubChem CID: 5319278
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 107110-25-8, 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,23-tetrol, 7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,19,24-tetrol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,23-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C28H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBIZUKZOKBDSKL-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.065 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.974 |
| Compound Name | CID 5319278 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.537915741176472 |
| Inchi | InChI=1S/C28H24O6/c29-23-6-2-4-20-16-24(30)19-9-11-21(12-10-19)33-26-15-18(14-25(31)27(26)32)8-7-17-3-1-5-22(13-17)34-28(20)23/h1-6,9-15,24,29-32H,7-8,16H2 |
| Smiles | C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients