6-Acetonyl-N-methyl-dihydrodecarine
PubChem CID: 91895287
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| Compound Synonyms | 6-Acetonyl-N-methyl-dihydrodecarine, 1253740-09-8, 2-Propanone, 1-(12,13-dihydro-2-hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-, 6-Acetonyl-N-methyldihydrodecarine, 1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one, DTXSID601019939, DAC74009, HY-N2697, AKOS032962000, DA-49908, FS-10269, CS-0023147, NS00067866, 1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}propan-2-one |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTNGZOZDCCIQFH-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -6.308 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.58 |
| Compound Name | 6-Acetonyl-N-methyl-dihydrodecarine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 391.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 391.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.751398462068965 |
| Inchi | InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3 |
| Smiles | CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients