Aljesaconitine A
PubChem CID: 44445631
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| Compound Synonyms | Aljesaconitine A, CHEMBL249661 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C34H49NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWVVOMRTTNVOTP-XUQBKVCGSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.241 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.669 |
| Compound Name | Aljesaconitine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 647.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 647.331 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 647.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3589461391304365 |
| Inchi | InChI=1S/C34H49NO11/c1-8-35-15-31(16-40-2)20(36)13-21(42-4)33-19-14-32(39)28(46-30(38)17-9-11-18(41-3)12-10-17)22(19)34(45-7,27(37)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h9-12,19-29,36-37,39H,8,13-16H2,1-7H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all