CID 16667701
PubChem CID: 16667701
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| Compound Synonyms | lappaconitine, SPECTRUM1505002, BRD-A91353509-001-01-4, [(1S,4S,5R,8S,9S,13S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,5R,8S,9S,13S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C32H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWBWCXBPKTTZNQ-JHRWRYKUSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.509 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.667 |
| Compound Name | CID 16667701 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.31 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.025716285714287 |
| Inchi | InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26?,27+,29-,30+,31+,32?/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC([C@@]34C2C[C@@H](C31)[C@]5(CC([C@H]6CC4C5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C |
| 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