(13R,14S)-22,33-dimethoxy-13-methyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),27,31,34-tridecaene
PubChem CID: 71714024
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| Compound Synonyms | CHEMBL2375504 |
|---|---|
| Topological Polar Surface Area | 85.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (13R,14S)-22,33-dimethoxy-13-methyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),27,31,34-tridecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C36H34N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWAYRUKJQGEVTF-BYUPDSDESA-N |
| Fcsp3 | 0.3055555555555556 |
| Logs | -5.698 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.08 |
| Compound Name | (13R,14S)-22,33-dimethoxy-13-methyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),27,31,34-tridecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.237 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.335351666666669 |
| Inchi | InChI=1S/C36H34N2O7/c1-38(39)13-11-24-18-33-35(43-20-42-33)36-34(24)28(38)15-21-4-7-25(8-5-21)44-31-16-22(6-9-29(31)40-2)14-27-26-19-32(45-36)30(41-3)17-23(26)10-12-37-27/h4-9,16-19,28H,10-15,20H2,1-3H3/t28-,38+/m0/s1 |
| Smiles | C[N@+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)OC)OC)OCO3)[O-] |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Epigaea (Plant) Rel Props:Source_db:cmaup_ingredients