(5Z)-5-[(1S,2R,3S,11R)-11-[(1R)-1-hydroxypropyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-methoxy-4-methylfuran-2-one
PubChem CID: 101259882
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5Z)-5-[(1S,2R,3S,11R)-11-[(1R)-1-hydroxypropyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-methoxy-4-methylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZXKRFOQRUEWSO-ONZNDFDGSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.528 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.985 |
| Compound Name | (5Z)-5-[(1S,2R,3S,11R)-11-[(1R)-1-hydroxypropyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-methoxy-4-methylfuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.795650400000001 |
| Inchi | InChI=1S/C22H31NO5/c1-5-16(24)14-8-6-9-15-18-12(2)19(27-17(18)10-7-11-23(14)15)20-13(3)21(26-4)22(25)28-20/h10,12,14-16,18,24H,5-9,11H2,1-4H3/b20-19-/t12-,14+,15-,16+,18+/m0/s1 |
| Smiles | CC[C@H]([C@H]1CCC[C@@H]2N1CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)OC)C)/O3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Kerrii (Plant) Rel Props:Source_db:cmaup_ingredients