3,4,5,5'-O-Tetramethyl-3',4'-O,O-methylidenecoruleoellagic acid d
PubChem CID: 129051
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| Compound Synonyms | 3,4,5-Tmmce, 120139-69-7, 3,4,5,5'-O-Tetramethyl-3',4'-O,O-methylidenecoruleoellagic acid d, DTXSID00152694, 7,12,13,14-tetramethoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19)-hexaene-9,16-dione, (1)Benzopyrano(5,4,3-cde)(1,3)dioxolo(4,5-h)(1)benzopyran-5,11-dione, 1,2,3,6-tetramethoxy-, 7,12,13,14-tetramethoxy-3,5,10,17-tetraoxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1,6,8(18),11,13,15(19)-hexaene-9,16-dione, DTXCID7075185, 3,4,5,5/'-O-tetramethyl-3/',4/'-O,O-methylidenecoruleoellagic acid d |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,12,13,14-tetramethoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19)-hexaene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H14O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMZJAAPNTLEPIL-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.669 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.139 |
| Compound Name | 3,4,5,5'-O-Tetramethyl-3',4'-O,O-methylidenecoruleoellagic acid d |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 402.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.294704062068966 |
| Inchi | InChI=1S/C19H14O10/c1-22-10-8-6-7-9(19(21)28-12(6)15(25-4)14(10)24-3)11(23-2)16-17(27-5-26-16)13(7)29-18(8)20/h5H2,1-4H3 |
| Smiles | COC1=C2C(=C3C4=C1C(=O)OC5=C(C(=C(C(=C45)C(=O)O3)OC)OC)OC)OCO2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients