16-Methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
PubChem CID: 3945795
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C20H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZZBXVGBWLOHHV-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 16-Methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 366.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.390426111111112 |
| Inchi | InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3 |
| Smiles | COC1=C2C(=CC3=C1OC4COC5=CC6=C(C=C5C4C3=O)OCO6)C=CO2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients