Chrysopentamine
PubChem CID: 49799721
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| Compound Synonyms | CHRYSOPENTAMINE, 3-ethenyl-11-((2R)-1-methylpyrrolidin-2-yl)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-5-ium-1,10-diol, 3-ethenyl-11-((2R)-1-methylpyrrolidin-2-yl)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-5-ium-1,10-diol, chloride, 3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol, 3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol, chloride, CHEMBL1171067, 688796-87-4 |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol, chloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C35H38ClN5O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQBXYHKRGWPSAY-CNORLSDQSA-N |
| Fcsp3 | 0.3428571428571428 |
| Logs | -2.853 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.588 |
| Compound Name | Chrysopentamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 595.271 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 595.271 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 596.2 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.477908255813956 |
| Inchi | InChI=1S/C35H37N5O2.ClH/c1-4-20-19-40-17-14-24-22-11-12-29(41)30(27-10-7-15-38(27)2)32(22)37-33(24)34(40)35(42)25(20)18-28-31-23(13-16-39(28)3)21-8-5-6-9-26(21)36-31, /h4-6,8-9,11-12,19,27-28,36H,1,7,10,13-18H2,2-3H3,(H2,37,41,42), 1H/t27-,28+, /m1./s1 |
| Smiles | CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-] |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:npass_chem_all