Deoxyjesaconitine
PubChem CID: 44445632
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| Compound Synonyms | Deoxyjesaconitine, CHEMBL247593 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-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 | 1.2 |
| Molecular Formula | C35H49NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCLBIQAIAWTNDU-IPTXVTHSSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -4.348 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.104 |
| Compound Name | Deoxyjesaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 659.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 659.331 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 659.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.001660685106384 |
| Inchi | InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)14-13-22(43-5)34-21-15-33(40)29(46-31(39)19-9-11-20(42-4)12-10-19)23(21)35(47-18(2)37,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[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(=O)C)OC)OC)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