(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-11-ol
PubChem CID: 118722192
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| Compound Synonyms | CHEMBL3357425 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-11-ol, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C31H27F3N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSXASZIIWFBFTH-FERBBOLQSA-N |
| Fcsp3 | 0.2580645161290322 |
| Logs | -3.288 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.755 |
| Compound Name | (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-11-ol, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.188 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.349225327272729 |
| Inchi | InChI=1S/C29H26N4O4.C2HF3O2/c1-35-20-12-5-8-16-23-21(36-2)13-30-28(29(23)32-26(16)20)18-10-6-9-17-27-24(22(37-3)14-33(17)18)15-7-4-11-19(34)25(15)31-27, 3-2(4,5)1(6)7/h4-5,7-8,11-14,18H,6,9-10H2,1-3H3,(H2,30,32,34), (H,6,7)/t18-, /m0./s1 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3[C@@H]4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7O)OC)OC.C(=O)(C(F)(F)F)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients