Grandilodine A, (rel)-
PubChem CID: 53262731
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| Compound Synonyms | Grandilodine A, (rel)-, CHEBI:68087, Grandilodine A, CHEMBL1801885, Q27136577 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| 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-triene-2,9,18-tricarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H30N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROIFAUMINZFUQR-QKBJRNKPSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.824 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.521 |
| Compound Name | Grandilodine A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.731224400000001 |
| Inchi | InChI=1S/C24H30N2O6/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/h4-5,7-8,17H,6,9-15H2,1-3H3/t17-,22+,23+,24+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]4([C@]1(CC3)N(C5=CC=CC=C54)C(=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