Bisnordihydrotoxiferine
PubChem CID: 6440874
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| Compound Synonyms | Bisnordihydrotoxiferine, Bisnor, Dihydronortoxiferine I, Nortoxiferine, dihydro-, 24163-58-4, Nortoxiferine I, dihydro-, 165724-16-3, Dihydronortoxiferine, Nordihydrotoxiferine, Bisnordihydro toxiferine, (9Z,25Z,28E,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene, 4,4'-Didemethyl-18,18'-dideoxytoxiferine I, Latron B-1956, Toxiferine I, 4,4'-didemethyl-18,18'-dideoxy-, DTXSID101033326 |
|---|---|
| Topological Polar Surface Area | 13.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z,25Z,28E,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C38H40N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XISKMNBBUQQBBE-ANUZYNSFSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -5.425 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.671 |
| Compound Name | Bisnordihydrotoxiferine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.325 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.156077771428574 |
| Inchi | InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22- |
| Smiles | C/C=C/1\C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)N(C1)CC9)/C1/C(=C\C)/CN(C6C1)CC7 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strychnos Afzelii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Strychnos Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Strychnos Dolichothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients