Lapidilectine B
PubChem CID: 12138542
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| Compound Synonyms | Lapidilectine B, CHEBI:68093, methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate, methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo(10.6.4.01,9.02,7.09,21.012,16)docosa-2,4,6,13-tetraene-8-carboxylate, CHEMBL1801887, Q27136583 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLOIILVAVSJIEX-LWILDLIXSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -5.161 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.913 |
| Compound Name | Lapidilectine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.234129844444445 |
| Inchi | InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15-,19+,20+,21+/m0/s1 |
| Smiles | COC(=O)N1C2=CC=CC=C2[C@]34[C@]15CC[C@@]6(C[C@H]5C(=O)O3)C=CCN6CC4 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients