(1R)-1-[[(2S,3R,5S,11bS)-3-ethyl-5-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
PubChem CID: 156020464
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| Compound Synonyms | CHEMBL4647165 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R)-1-[[(2S,3R,5S,11bS)-3-ethyl-5-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol, 2,2,2-trifluoroacetate, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C33H39F6N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRNGDTNAORCFNM-YEMSLBRTSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -0.354 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.276 |
| Compound Name | (1R)-1-[[(2S,3R,5S,11bS)-3-ethyl-5-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol, 2,2,2-trifluoroacetate, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 719.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 719.264 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 719.7 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.374091200000004 |
| Inchi | InChI=1S/C29H37N3O4.2C2HF3O2/c1-4-17-16-32(34)10-8-18-13-27(35-2)28(36-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29, 2*3-2(4,5)1(6)7/h5-6,13-15,17,19,25-26,30-31,34H,4,7-12,16H2,1-3H3, 2*(H,6,7)/t17-,19-,25+,26-,32-, , /m0../s1 |
| Smiles | CC[C@H]1C[N@+]2(CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)[O-] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients