(1S,2R,3S)-3-methyl-11-[(2S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-one
PubChem CID: 5321497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,3S)-3-methyl-11-[(2S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C17H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTLBMAZNGBFLEY-KPOFOHCCSA-N |
| Fcsp3 | 0.8823529411764706 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,2R,3S)-3-methyl-11-[(2S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 307.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 307.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 307.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2296180000000003 |
| Inchi | InChI=1S/C17H25NO4/c1-9-8-14(22-16(9)19)11-5-6-12-15-10(2)17(20)21-13(15)4-3-7-18(11)12/h9-15H,3-8H2,1-2H3/t9?,10-,11?,12-,13?,14-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3CCC(N3CCCC2OC1=O)[C@@H]4CC(C(=O)O4)C |
| 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 Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients