(3S,7R)-11-methoxy-7-methyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
PubChem CID: 162896783
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,7R)-11-methoxy-7-methyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C18H14O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSUCHUGGULCMTR-NIVTXAMTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3S,7R)-11-methoxy-7-methyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1183786000000002 |
| Inchi | InChI=1S/C18H14O7/c1-18-9(4-6-23-18)14-11(25-18)7-10(21-2)12-8-3-5-22-16(19)13(8)17(20)24-15(12)14/h4,6-7,9H,3,5H2,1-2H3/t9-,18+/m0/s1 |
| Smiles | C[C@@]12[C@@H](C=CO1)C3=C4C(=C(C=C3O2)OC)C5=C(C(=O)OCC5)C(=O)O4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients