CID 6325415
PubChem CID: 6325415
Connections displayed (default: 10).
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| Compound Synonyms | ISOAJMALINE, CHEBI:5979, 6989-79-3, C09217, Q27106957 |
|---|---|
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,9R,10S,12R,13R,14S,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJDRUOGAGYHKKD-JZQIZOIBSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.345 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.711 |
| Compound Name | CID 6325415 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.123228000000001 |
| Inchi | InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1 |
| Smiles | CC[C@@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@H]1O)C6=CC=CC=C6N4C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all