(+)-di-O-acetylcercosporin
PubChem CID: 66551242
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| Compound Synonyms | (+)-di-O-acetylcercosporin, CHEMBL2047184 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-1-[21-[(2R)-2-acetyloxypropyl]-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C33H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQHGSMOYNPGRFL-CHWSQXEVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -7.873 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.584 |
| Compound Name | (+)-di-O-acetylcercosporin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 618.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.67055308888889 |
| Inchi | InChI=1S/C33H30O12/c1-12(44-14(3)34)7-16-22-23-17(8-13(2)45-15(4)35)33(41-6)31(39)25-19(37)10-21-27(29(23)25)26-20(42-11-43-21)9-18(36)24(28(22)26)30(38)32(16)40-5/h9-10,12-13,38-39H,7-8,11H2,1-6H3/t12-,13-/m1/s1 |
| Smiles | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients