(2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol
PubChem CID: 44559861
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| Compound Synonyms | CHEMBL496076 |
|---|---|
| Topological Polar Surface Area | 57.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C35H47N5O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHIOYLXTHAIJLU-FVHQJPTNSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.96 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.649 |
| Compound Name | (2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 553.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 553.378 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 553.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.871260707317075 |
| Inchi | InChI=1S/C35H47N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h5-6,8-9,11-12,21-22,26,28-30,34,36-37,41H,4,7,10,13-20H2,1-3H3/t21-,22-,26?,28-,29-,30-,34?/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4C)C6=CC=CC=C6N5)NC7=C3C=CC(=C7[C@@H]8CCCN8C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all