10-Oxostrychnidine-2,3-diyl bis(dimethylcarbamate)
PubChem CID: 225721
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| Compound Synonyms | 5464-67-5, NSC15414, 10-oxostrychnidine-2,3-diyl bis(dimethylcarbamate), BRUCINE,, DTXSID30969919, NSC-15414 |
|---|---|
| Topological Polar Surface Area | 91.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,5aS,8aR,13aS,15aS,15bR)-11-(dimethylcarbamoyloxy)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl] N,N-dimethylcarbamate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C27H32N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RISPQRINITVWAW-JNYFOVSOSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -3.465 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.75 |
| Compound Name | 10-Oxostrychnidine-2,3-diyl bis(dimethylcarbamate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.232 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0699650000000025 |
| Inchi | InChI=1S/C27H32N4O6/c1-28(2)25(33)36-18-10-16-17(11-19(18)37-26(34)29(3)4)31-22(32)12-20-23-15-9-21-27(16,24(23)31)6-7-30(21)13-14(15)5-8-35-20/h5,10-11,15,20-21,23-24H,6-9,12-13H2,1-4H3/t15-,20-,21-,23-,24-,27+/m0/s1 |
| Smiles | CN(C)C(=O)OC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC(=O)N(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Source_db:cmaup_ingredients