(1R,11S,13S)-11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene
PubChem CID: 12309553
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| Compound Synonyms | SCHEMBL3140558, DTXSID101104751, 5140-40-9, (5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-6-methyl-1,3-dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,13S)-11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STJFYCWYHROASW-URVUXULASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.642 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.782 |
| Compound Name | (1R,11S,13S)-11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.012353496551726 |
| Inchi | InChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3/t19-,20+,22+/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@H](O3)OC)C5=C(C=C4)OCO5)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dicentra Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thalictrum Baicalense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients