C-Alkaloid G
PubChem CID: 6391813
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| Compound Synonyms | C-Alkaloid G, 18-Deoxy-2,2'-epoxytoxiferine I, Toxiferine I, 18-deoxy-2,2'-epoxy-, 69356-55-4 |
|---|---|
| Topological Polar Surface Area | 15.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (30E,38Z)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C40H44N4O+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWELRYDMYVJVSL-NOSIZSRCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.517 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.545 |
| Compound Name | C-Alkaloid G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.352 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 596.352 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 596.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.100111133333334 |
| Inchi | InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6+ |
| Smiles | C/C=C/1\C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C\1CC8[N+](CC9)(C/C1=C/C)C)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Strychnos Froesii (Plant) Rel Props:Source_db:cmaup_ingredients