CID 6426869
PubChem CID: 6426869
Connections displayed (default: 10).
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| Compound Synonyms | Hypaconitine |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,6S,7S,8R,9R,13S,16S,18R)-8-acetyloxy-5,7-dihydroxy-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 | 0.9 |
| Molecular Formula | C33H45NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIDOCHXHMJHKRW-RDHSYSNTSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.802 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.649 |
| Compound Name | CID 6426869 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 615.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 615.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 615.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.652773090909091 |
| Inchi | InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19?,20-,21?,22-,23-,24?,25?,26-,27?,28-,30-,31?,32-,33+/m0/s1 |
| Smiles | CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@]5(CC[C@@H]([C@@]4(C3N(C5)C)C6C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)OC)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