2,13,27-Trimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene
PubChem CID: 5319358
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 71.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,13,27-trimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C36H34N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDNLPQJLCPARJX-UHFFFAOYSA-N |
| Fcsp3 | 0.3055555555555556 |
| Logs | -8.287 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.78 |
| Compound Name | 2,13,27-Trimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.330327563636366 |
| Inchi | InChI=1S/C36H34N2O6/c1-38-14-12-23-18-29(40-3)33-36-32(23)26(38)16-20-5-8-24(9-6-20)42-28-17-21(7-10-27(28)39-2)15-25-31-22(11-13-37-25)19-30(43-33)34(44-36)35(31)41-4/h5-10,17-19,26H,11-16H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C(=C87)OC)O3)OC)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients