C-Calebassine
PubChem CID: 6433496
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| Compound Synonyms | C-CALEBASSINE, Calebassine, (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol, 7257-29-6, Strychnotoxin I, C-Calebassin, C-Toxiferine II, C-Toxiferin II, SCHEMBL1171335 |
|---|---|
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C40H48N4O2+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVWCEUHZKLPKRE-XIBKSJEISA-N |
| Fcsp3 | 0.6 |
| Logs | -1.295 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.594 |
| Compound Name | C-Calebassine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.378 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 616.378 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.213713478260872 |
| Inchi | InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6- |
| Smiles | C/C=C/1\C2C3C4(N(C5=CC=CC=C5C46C(C2)[N+](C1)(CC6)C)C7C3N8C9(C7C1/C(=C\C)/C[N+]2(C(C9(C3=CC=CC=C83)CC2)C1)C)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients