CID 431671
PubChem CID: 431671
Connections displayed (default: 10).
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| Compound Synonyms | Heteratisine, 3328-84-5, 12-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one, NSC295654, CHEMBL2003454, NSC-295654, FH137864, Heteratisan-14-one,8-dihydroxy-1-methoxy-4-methyl-, (1.alpha.,6.beta.)- |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPSAOPXJHSESSR-UHFFFAOYSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -2.132 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.88 |
| Compound Name | CID 431671 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 391.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.822049600000001 |
| Inchi | InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)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