Shermilamine C
PubChem CID: 10025716
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| Compound Synonyms | Shermilamine C, 158758-41-9, 2-Butenamide, 3-methyl-N-(2-(8,11,12,13-tetrahydro-12-oxopyrido(4,3,2-mn)(1,4)thiazino(3,2-b)acridin-9-yl)ethyl)-, 3-methyl-N-(2-(16-oxo-18-thia-2,12,15-triazapentacyclo(11.7.1.03,8.09,21.014,19)henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl)but-2-enamide, 3-methyl-N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]but-2-enamide, CHEMBL127939 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]but-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C24H22N4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYPFBWXPSYPBCL-UHFFFAOYSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -3.782 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.725 |
| Compound Name | Shermilamine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.146 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.689040083870968 |
| Inchi | InChI=1S/C24H22N4O2S/c1-13(2)11-18(29)25-9-8-16-21-20-15(14-5-3-4-6-17(14)27-21)7-10-26-22(20)23-24(16)31-12-19(30)28-23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,25,29)(H,28,30) |
| Smiles | CC(=CC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients