Neosalvianen
PubChem CID: 11472648
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| Compound Synonyms | Neosalvianan, 5,9,17,17-tetramethyl-3,10-dioxa-8-azapentacyclo(10.8.0.02,6.07,11.013,18)icosa-1(12),2(6),4,7(11),8,13(18),19-heptaene, 5,9,17,17-tetramethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaene, CHEMBL520209, HY-N7760, AKOS040763689, CS-0136931 |
|---|---|
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,17,17-tetramethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C21H21NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIEAHUZPQQITDN-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -7.06 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.499 |
| Compound Name | Neosalvianen |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.364538133333332 |
| Inchi | InChI=1S/C21H21NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)20-18(16(11)19)22-12(2)24-20/h7-8,10H,5-6,9H2,1-4H3 |
| Smiles | CC1=COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)OC(=N3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients