(6As)-1,2,10,11,12-pentamethoxy-6-methyl-4,5,6,6a,7,8-hexahydrobenzo[6,7]cyclohepta[1,2,3-ij]isoquinoline
PubChem CID: 11258064
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| Compound Synonyms | (6as)-1,2,10,11,12-pentamethoxy-6-methyl-4,5,6,6a,7,8-hexahydrobenzo[6,7]cyclohepta[1,2,3-ij]isoquinoline |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-3,4,5,16,17-pentamethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIZHHLWKNPFRJY-HNNXBMFYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.157 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.332 |
| Compound Name | (6As)-1,2,10,11,12-pentamethoxy-6-methyl-4,5,6,6a,7,8-hexahydrobenzo[6,7]cyclohepta[1,2,3-ij]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.624026296551725 |
| Inchi | InChI=1S/C23H29NO5/c1-24-10-9-14-12-16(25-2)21(27-4)20-18(14)15(24)8-7-13-11-17(26-3)22(28-5)23(29-6)19(13)20/h11-12,15H,7-10H2,1-6H3/t15-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CCC4=CC(=C(C(=C43)OC)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Source_db:cmaup_ingredients