Flaconitine
PubChem CID: 53595
Connections displayed (default: 10).
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| Compound Synonyms | 3-Acetylaconitine, Flaconitine, Aconitine 3-acetate, Aconitine 3-monoacetate, 77181-26-1, UNII-N8Y4AH95JL, DTXSID60998439, [(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-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] benzoate, Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-, Aconitane-3,8,13,14,15-pentol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 14-benzoate 3,8-diacetate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-, 3,8-bis(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-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] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C36H49NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIPYIJVYDYCPKW-WEVHBWGYSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.093 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.685 |
| Compound Name | Flaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 687.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 687.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 687.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.872366844897961 |
| Inchi | InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31+,33?,34-,35?,36-/m1/s1 |
| Smiles | CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)O)OC)O)C(CC2OC(=O)C)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (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 Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients