(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
PubChem CID: 6917901
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| Topological Polar Surface Area | 61.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C35H43N5O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCBSLYDVSNAXCN-FCOHWGBESA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -1.691 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.295 |
| Compound Name | (2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 549.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 549.347 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 549.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.73030864878049 |
| Inchi | InChI=1S/C35H43N5O/c1-4-21-19-40-15-13-26-25-11-12-32(41)33(30-10-7-14-38(30)2)35(25)37-34(26)31(40)17-22(21)16-23-18-29-27(20-39(23)3)24-8-5-6-9-28(24)36-29/h4-6,8-9,11-12,21-23,30-31,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,23-,30+,31-/m0/s1 |
| Smiles | CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6CC7=C(CN6C)C8=CC=CC=C8N7)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