(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine
PubChem CID: 44559929
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| Compound Synonyms | CHEMBL459625 |
|---|---|
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C29H36N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPRCHZNIQPXBQO-IWOKYBKVSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.082 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.568 |
| Compound Name | (2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.294 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.005200636363637 |
| Inchi | InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26+,27-,29?/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Source_db:cmaup_ingredients