Bisnicalaterine B
PubChem CID: 46846152
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| Compound Synonyms | bisnicalaterine B, bisnicalaterine C, (2R,3E,5R,12bR)-8-((15R,17S,19R)-15-ethyl-1,11-diazapentacyclo(9.6.2.02,7.08,18.015,19)nonadeca-2,4,6,8(18)-tetraen-17-yl)-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizin-5-ium-9-ol, (2R,3E,5R,12bR)-8-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol, CHEMBL1778841 |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3E,5R,12bR)-8-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C39H49N4O2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOTSDECPXOPQEF-RDIXYSTHSA-O |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.002 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.465 |
| Compound Name | Bisnicalaterine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 605.386 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 605.386 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 605.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.954651400000001 |
| Inchi | InChI=1S/C39H48N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,25,31-32,38,40,44H,5,8,13-23H2,1-3H3/p+1/b24-4-/t25-,31-,32+,38-,39+,43+/m0/s1 |
| Smiles | CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=C(C=CC7=C6C8=C(N7)[C@H]9C[C@@H](/C(=C\C)/C[N@+]9(CC8)C)CCO)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients