1alpha,6alpha,16beta-Trimethoxy-4-(methoxymethyl)-20-methylaconitane-3alpha,8,13,14alpha,15alpha-pentol
PubChem CID: 122391247
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| Compound Synonyms | Mesaconine, CHEBI:132645, NS00094335, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitane-3,8,13,14,15-pentol, 1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-20-methylaconitane-3alpha,8,13,14alpha,15alpha-pentol |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Is Pains | False |
| Molecular Formula | C24H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQRPJUIKGLHLLN-VSTHTWNCSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 1alpha,6alpha,16beta-Trimethoxy-4-(methoxymethyl)-20-methylaconitane-3alpha,8,13,14alpha,15alpha-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 485.262 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 485.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 485.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6935588000000015 |
| Inchi | InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11-,12+,13-,14+,15+,16-,17?,18-,19+,20+,21+,22-,23+,24-/m1/s1 |
| Smiles | CN1C[C@@]2([C@@H](C[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)O)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients