2,2-Dimethyl-7-(3-methylbut-2-enyl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxoxanthen-4-yl)pyrano[2,3-b]xanthen-11-one
PubChem CID: 5317659
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-7-(3-methylbut-2-enyl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxoxanthen-4-yl)pyrano[2,3-b]xanthen-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C37H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXUKJQYYMVBYFN-UHFFFAOYSA-N |
| Fcsp3 | 0.1891891891891892 |
| Logs | -3.601 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.076 |
| Compound Name | 2,2-Dimethyl-7-(3-methylbut-2-enyl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxoxanthen-4-yl)pyrano[2,3-b]xanthen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.550890382608697 |
| Inchi | InChI=1S/C37H30O9/c1-17(2)9-10-18-11-12-20(26-30(39)21-16-24-19(13-14-37(3,4)46-24)15-25(21)45-34(18)26)27-35-29(32(41)33(42)36(27)43-5)31(40)28-22(38)7-6-8-23(28)44-35/h6-9,11-16,38,41-42H,10H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1)C3=C4C(=C(C(=C3OC)O)O)C(=O)C5=C(C=CC=C5O4)O)C(=O)C6=C(O2)C=C7C=CC(OC7=C6)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients