2,7-dihydroxy-9-methyl-3,6-di(undecyl)-9H-xanthene-1,4,5,8-tetrone
PubChem CID: 101762593
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dihydroxy-9-methyl-3,6-di(undecyl)-9H-xanthene-1,4,5,8-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C36H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSIOYNVYDPZURD-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.173 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.682 |
| Compound Name | 2,7-dihydroxy-9-methyl-3,6-di(undecyl)-9H-xanthene-1,4,5,8-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 596.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.458991800000003 |
| Inchi | InChI=1S/C36H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27-24(3)28-34(42)30(38)26(32(40)36(28)43-35(27)31(25)39)23-21-19-17-15-13-11-9-7-5-2/h24,37-38H,4-23H2,1-3H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C2C)C(=O)C(=C(C3=O)CCCCCCCCCCC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients