(2S,3R,11bS)-3-ethyl-10-methoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol
PubChem CID: 156011507
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| Compound Synonyms | CHEMBL4637577 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,11bS)-3-ethyl-10-methoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C32H37F6N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXAPCBKXNHMAFV-VMJUCMKJSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.816 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.293 |
| Compound Name | (2S,3R,11bS)-3-ethyl-10-methoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.259 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 673.6 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.047506412765961 |
| Inchi | InChI=1S/C28H35N3O2.2C2HF3O2/c1-3-17-16-31-11-9-18-14-26(32)27(33-2)15-22(18)25(31)13-19(17)12-24-28-21(8-10-29-24)20-6-4-5-7-23(20)30-28, 2*3-2(4,5)1(6)7/h4-7,14-15,17,19,24-25,29-30,32H,3,8-13,16H2,1-2H3, 2*(H,6,7)/t17-,19-,24+,25-, , /m0../s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)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