(1S,12S)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
PubChem CID: 5317061
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IQUGPRHKZNCHGC-WZENJKSDSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (1S,12S)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 367.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,12S)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.14777508888889 |
| Inchi | InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21?/m0/s1 |
| Smiles | CC12[C@H](CC3=CC4=C(C=C3[C@@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H21NO5 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients