Sepaconitine
PubChem CID: 101826495
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| Compound Synonyms | Sepaconitine, (1alpha,14alpha,16beta)-20-Ethyl-8,9,10-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate, ((1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl) 2-aminobenzoate, [(1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate, 114622-05-8 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | PNLAQTMECJMZSF-JIYNQQBUSA-N |
| Fcsp3 | 0.7666666666666667 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | Sepaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.294 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.374866400000001 |
| Inchi | InChI=1S/C30H42N2O8/c1-5-32-15-26(40-25(33)16-8-6-7-9-19(16)31)11-10-22(38-3)29-21(26)12-18(23(29)32)27(34)14-20(37-2)17-13-28(29,35)30(27,36)24(17)39-4/h6-9,17-18,20-24,34-36H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22+,23-,24+,26-,27+,28-,29+,30+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)OC)OC(=O)C7=CC=CC=C7N |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H42N2O8 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients