Grandilodine C
PubChem CID: 56662978
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| Compound Synonyms | Grandilodine C, CHEBI:68089, methyl (1R,9R,12R,21R)-15,20-dioxo-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)-15,20-dioxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate, CHEMBL1801886, Q27136579 |
|---|---|
| Topological Polar Surface Area | 76.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,9R,12R,21R)-15,20-dioxo-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 | 1.1 |
| Molecular Formula | C21H20N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STACHDUHGOCYFP-RKTMXUFFSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.996 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.812 |
| Compound Name | Grandilodine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.137 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.899151428571429 |
| Inchi | InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,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=CC(=O)N6CC4 |
| 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