Hypaconine
PubChem CID: 123132014
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| Compound Synonyms | Hypaconine, CHEBI:132644, (1alpha,6alpha,14alpha,15alpha,16beta)-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitane-8,13,14,15-tetrol, 1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-20-methylaconitane-8,13,14alpha,15alpha-tetrol, 63238-68-6, NS00094338 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8-tetrol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Is Pains | False |
| Molecular Formula | C24H39NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQTYHFZQSAKNQU-WIGGLDDKSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Hypaconine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.268 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 469.268 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 469.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2117650000000018 |
| Inchi | InChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12+,13-,14+,15+,16-,17?,18-,19+,20+,21+,22-,23+,24-/m1/s1 |
| Smiles | CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients