CID 6426871
PubChem CID: 6426871
Connections displayed (default: 10).
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| Compound Synonyms | Mesaconitine |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,6S,7S,8R,9R,13R,14R,16S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C33H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUHJBXVYNBQQBD-FYRQRRGPSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.939 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.154 |
| Compound Name | CID 6426871 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 631.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 631.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.138624466666667 |
| Inchi | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+,21?,22+,23+,24?,25?,26+,27?,28+,30+,31?,32+,33-/m1/s1 |
| Smiles | CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)C6C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)C)COC)OC |
| 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