Croomine
PubChem CID: 3085457
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| Compound Synonyms | Croomine, 71239-66-2, (3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one, DTXSID40221414, Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'alpha(2R*,4R*),9'alpha(S*),9'aalpha))-, (3S,3'R,9S,9aS)-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one, SCHEMBL12920091, CHEBI:69382, DTXCID40143905, Q27137721 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOGTVYCUHQOMDW-QANXDEHQSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.516 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.675 |
| Compound Name | Croomine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4866854000000003 |
| Inchi | InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,18-/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@]34C[C@H](C(=O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients