3-amino-4-[(7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione
PubChem CID: 101685187
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| Compound Synonyms | Hyperectine, 94656-46-9, AKOS040734047, FS-7763 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-amino-4-[(7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H21N3O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPJFMVFHRMKUFD-NTKDMRAZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.936 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.677 |
| Compound Name | 3-amino-4-[(7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 447.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 447.143 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 447.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.052062309090911 |
| Inchi | InChI=1S/C24H21N3O6/c1-27-5-4-11-6-15-16(32-9-31-15)7-13(11)24(27)8-12-2-3-14-21(33-10-30-14)17(12)19(24)18-20(25)23(29)26-22(18)28/h2-3,6-7,19H,4-5,8-10H2,1H3,(H3,25,26,28,29)/t19-,24-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@@]14CC5=C([C@@H]4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Erectum (Plant) Rel Props:Source_db:cmaup_ingredients