Colorflammine
PubChem CID: 163184407
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| Compound Synonyms | Colorflammine |
|---|---|
| Topological Polar Surface Area | 73.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C37H37N2O6+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQLSJTUCUXCUAQ-MUUNZHRXSA-O |
| Logs | -1.93 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.466 |
| Compound Name | Colorflammine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 605.265 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 605.265 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 605.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C37H36N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,13,15,18-21,28H,12,14,16-17H2,1-5H3/p+1/t28-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=[N+](C=CC7=CC(=C(C(=C67)O3)O)OC)C)C=C5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Source_db:cmaup_ingredients