Macrospegatrine
PubChem CID: 6443913
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Macrospegatrine, 113728-54-4, [(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol, 18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)- |
|---|---|
| Topological Polar Surface Area | 82.3 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C40H45N4O3+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYPRVISVQWHLLM-DENHBWNVSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.108 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.873 |
| Compound Name | Macrospegatrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.349 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 629.349 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 629.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.13751925531915 |
| Inchi | InChI=1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+ |
| Smiles | C/C=C/1\C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients