Corynoloxine
PubChem CID: 146167748
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| Compound Synonyms | Corynoloxine, 31470-65-2, (1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo(12.10.1.02,10.04,8.012,24.015,23.016,20)pentacosa-2,4(8),9,15(23),16(20),21-hexaene, (1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaene, DTXSID201318086 |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12S,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H19NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MARJZNJEWWKEKF-CZGNIMDHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.25 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.453 |
| Compound Name | Corynoloxine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.41247588888889 |
| Inchi | InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16-,19+,20-,21-/m0/s1 |
| Smiles | C[C@]12[C@@H]3CC4=CC5=C(C=C4[C@H]1N([C@@H](O3)C6=C2C=CC7=C6OCO7)C)OCO5 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients