Oxystemokerrine
PubChem CID: 70698070
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| Compound Synonyms | oxystemokerrine, (5Z)-5-((1R,6R,9R,10R,11R,12S)-6-((1R)-1-hydroxypropyl)-12-methyl-14,15-dioxa-5-azatetracyclo(7.5.1.01,11.05,10)pentadecan-13-ylidene)-4-methoxy-3-methylfuran-2-one, (5Z)-5-[(1R,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-4-methoxy-3-methylfuran-2-one, CHEBI:69390, Q27137729 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5Z)-5-[(1R,6R,9R,10R,11R,12S)-6-[(1R)-1-hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]-4-methoxy-3-methylfuran-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C22H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAULTDWQPCNZBI-AYLZAKLKSA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Oxystemokerrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.215 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 405.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 405.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5798442000000006 |
| Inchi | InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(20-18(26-4)12(3)21(25)27-20)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b20-19-/t11-,13+,14+,15+,16+,17-,22+/m0/s1 |
| Smiles | CC[C@H]([C@H]1CC[C@@H]2[C@@H]3N1CCC[C@@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C)O2)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Kerrii (Plant) Rel Props:Source_db:cmaup_ingredients