(5Z)-3-methoxy-5-[(1S,2R,3S,11R)-11-[(1R)-1-methoxypropyl]-3-methyl-10-oxido-5-oxa-10-azoniatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methylfuran-2-one
PubChem CID: 101259883
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5Z)-3-methoxy-5-[(1S,2R,3S,11R)-11-[(1R)-1-methoxypropyl]-3-methyl-10-oxido-5-oxa-10-azoniatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H33NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OACUYCYZQGTVBM-ANOYXBGGSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -1.531 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.795 |
| Compound Name | (5Z)-3-methoxy-5-[(1S,2R,3S,11R)-11-[(1R)-1-methoxypropyl]-3-methyl-10-oxido-5-oxa-10-azoniatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methylfuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.231 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 419.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9032116000000014 |
| Inchi | InChI=1S/C23H33NO6/c1-6-17(27-4)15-9-7-10-16-19-13(2)20(21-14(3)22(28-5)23(25)30-21)29-18(19)11-8-12-24(15,16)26/h11,13,15-17,19H,6-10,12H2,1-5H3/b21-20-/t13-,15+,16-,17+,19+,24?/m0/s1 |
| Smiles | CC[C@H]([C@H]1CCC[C@@H]2[N+]1(CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)OC)C)/O3)C)[O-])OC |
| 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