Protostemotinine
PubChem CID: 53343513
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| Compound Synonyms | Protostemotinine, 169534-85-4, (1S,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione, (1S,4S,13S)-4'-methoxy-3',11-dimethyl-4-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(5-azatricyclo(8.3.0.01,5)tridec-10-ene-13,5'-furan)-2',12-dione, HY-N1955, MFCD14155631, AKOS040760153, AC-34977, DA-57167, MS-27209, CS-0018273, (1'S,2S,11'S)-3-METHOXY-4,4'-DIMETHYL-11'-[(2S,4S)-4-METHYL-5-OXOOXOLAN-2-YL]-10'-AZASPIRO[FURAN-2,2'-TRICYCLO[8.3.0.0(1),?]TRIDECAN]-4'-ENE-3',5-DIONE |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C23H29NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKYPPFSYUDCEQR-NMXNWEJOSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.432 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.291 |
| Compound Name | Protostemotinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 415.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 415.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5251132000000016 |
| Inchi | InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22-,23+/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients