13,14-Dihydroxy-12-methoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-9,16-dione
PubChem CID: 162920819
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,14-dihydroxy-12-methoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTFVTLJMXFJEBC-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.497 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.85 |
| Compound Name | 13,14-Dihydroxy-12-methoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-9,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.017 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 344.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1538322 |
| Inchi | InChI=1S/C16H8O9/c1-21-14-10(18)9(17)8-7-6-4(15(19)24-13(7)14)2-5-11(23-3-22-5)12(6)25-16(8)20/h2,17-18H,3H2,1H3 |
| Smiles | COC1=C2C3=C(C(=C1O)O)C(=O)OC4=C3C(=CC5=C4OCO5)C(=O)O2 |
| 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