(5Z)-5-[(1S,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one
PubChem CID: 101259885
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5Z)-5-[(1S,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHRRHHZEVNNTPT-ZRLALWQZSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -0.855 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.824 |
| Compound Name | (5Z)-5-[(1S,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-3-methoxy-4-methylfuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 421.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6979380000000015 |
| Inchi | InChI=1S/C22H31NO7/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(27-4)21(25)28-18)30-22(16,29-15)9-6-10-23(13,17)26/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-,23?/m0/s1 |
| Smiles | CC[C@H]([C@H]1CC[C@@H]2[C@@H]3[N+]1(CCC[C@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)OC)C)/O4)C)O2)[O-])O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Kerrii (Plant) Rel Props:Source_db:cmaup_ingredients