Bisnicalaterine D
PubChem CID: 54583796
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | bisnicalaterine D, (2R,3E,5R,12bR)-8-((15R,19R)-15-ethyl-1,11-diazapentacyclo(9.6.2.02,7.08,18.015,19)nonadeca-2,4,6,8(18),16-pentaen-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,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-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, CHEMBL1778842 |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-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 | 5.4 |
| Molecular Formula | C39H47N4O2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILPBHDHHAZOYPC-RBBMVLDQSA-O |
| Fcsp3 | 0.4871794871794871 |
| Logs | -1.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.492 |
| Compound Name | Bisnicalaterine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 603.37 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 603.37 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 603.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.024052200000002 |
| Inchi | InChI=1S/C39H46N4O2/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/h4,6-7,9-12,22,25,32,38,40,44H,5,8,13-21,23H2,1-3H3/p+1/b24-4-/t25-,32+,38-,39+,43+/m0/s1 |
| Smiles | CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=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