[16-Hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-1(20),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate
PubChem CID: 5319928
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-1(20),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C34H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZGCRYQEDYGFIA-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.862 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.002 |
| Compound Name | [16-Hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-1(20),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 590.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.23833890909091 |
| Inchi | InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-14,30-31,35-38H,1H3 |
| Smiles | CC12C=C(C3C(C1=O)C4=C(O3)C=C(C=C4OC(=O)C5=C(C=C(C=C5)O)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(O2)C=C(C=C8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients