Aconitane-7,8-diol, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-,(1alpha,6beta,14alpha,16beta)-
PubChem CID: 49766652
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lycoctonine, Royline, NSC268791, 26000-17-9, PD118174, ethyl-(hydroxymethyl)-tetramethoxy-[?]diol, Aconitane-7,8-diol, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-,(1.alpha.,6.beta.,14.alpha.,16.beta.)- |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H41NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOTUXHIWBVZAJQ-TUFLITORSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.007 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.27 |
| Compound Name | Aconitane-7,8-diol, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-,(1alpha,6beta,14alpha,16beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 467.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9777386000000017 |
| Inchi | InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13?,14?,15-,16-,17?,18-,19+,20-,21?,22-,23+,24-,25-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@](C31)([C@]5(C[C@@H](C6CC4C5[C@H]6OC)OC)O)O)OC)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Lycoctonum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients