(E)-1-[(12R,13R)-13-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]but-2-en-1-one
PubChem CID: 52937892
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(12R,13R)-13-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]but-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGMGIUVWEZJWJS-OHLVZGNVSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.905 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.541 |
| Compound Name | (E)-1-[(12R,13R)-13-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]but-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7718316615384624 |
| Inchi | InChI=1S/C21H19NO4/c1-2-5-16(23)22-9-8-12-10-15-21(26-11-25-15)18-13-6-3-4-7-14(13)20(24)19(22)17(12)18/h2-7,10,19-20,24H,8-9,11H2,1H3/b5-2+/t19-,20-/m1/s1 |
| Smiles | C/C=C/C(=O)N1CCC2=CC3=C(C4=C2[C@@H]1[C@@H](C5=CC=CC=C54)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Fatua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients