lapidilectine A, (rel)-
PubChem CID: 21592341
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | lapidilectine A, (rel)-, CHEBI:68090, Q27136580, trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YLBUDFTWGUSIKB-QKBJRNKPSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.78 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.418 |
| Compound Name | lapidilectine A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5423252000000014 |
| Inchi | InChI=1S/C24H28N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-9,17H,10-15H2,1-3H3/t17-,22+,23+,24+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@@]23CC[C@]14[C@](CCN2CC=C3)(C5=CC=CC=C5N4C(=O)OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients