(1R,12R,13S)-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: 57396731
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| Compound Synonyms | CHEMBL1922603 |
|---|---|
| Topological Polar Surface Area | 69.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,12R,13S)-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 | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBJHCHBDQALOAS-XWIAVFTESA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.971 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.29 |
| Compound Name | (1R,12R,13S)-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 | 339.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 339.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3638514000000006 |
| Inchi | InChI=1S/C19H17NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-5,13,17-18,20-21H,3,6-8H2/t13-,17-,18+/m1/s1 |
| Smiles | C1[C@H]([C@@H]2[C@H](C3=CC4=C(C=C31)OCO4)NCC5=C2C=CC6=C5OCO6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients