(8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate
PubChem CID: 124202369
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| Compound Synonyms | cadabicine sulfate, CHEBI:132716, didehydro-di(coumaroyl) spermidine sulfate, cyclic didehydro-di(coumaroyl)spermidine sulfate, (8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaen-4-yl] hydrogen sulfate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C25H29N3O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVFBFUUUEIXKJL-INOXDZRUSA-N |
| Fcsp3 | 0.28 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 515.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 515.173 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 515.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2710122666666672 |
| Inchi | InChI=1S/C25H29N3O7S/c29-24-12-7-19-4-9-21(10-5-19)34-23-18-20(6-11-22(23)35-36(31,32)33)8-13-25(30)27-16-2-1-14-26-15-3-17-28-24/h4-13,18,26H,1-3,14-17H2,(H,27,30)(H,28,29)(H,31,32,33)/b12-7+,13-8+ |
| Smiles | C1CCNC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC3=CC=C(C=C3)/C=C/C(=O)NCCCNC1 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients