(6aS)-4,5,6,6a,7,8-Hexahydro-2,11,12-trimethoxy-6-methylbenzo[6,7]cyclohept[1,2,3-ij]isoquinoline-1,10-diol
PubChem CID: 1794529
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| Compound Synonyms | (6aS)-4,5,6,6a,7,8-Hexahydro-2,11,12-trimethoxy-6-methylbenzo[6,7]cyclohept[1,2,3-ij]isoquinoline-1,10-diol, 1354-66-1, (10S)-3,4,16-trimethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,17-diol |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-3,4,16-trimethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,17-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MITMOIGRCVEHJP-ZDUSSCGKSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.428 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.706 |
| Compound Name | (6aS)-4,5,6,6a,7,8-Hexahydro-2,11,12-trimethoxy-6-methylbenzo[6,7]cyclohept[1,2,3-ij]isoquinoline-1,10-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.19527348888889 |
| Inchi | InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CCC4=CC(=C(C(=C43)OC)OC)O)O)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