Buxamine F
PubChem CID: 10620075
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| Compound Synonyms | BUXAMINE F, CHEMBL491333, SCHEMBL1967539 |
|---|---|
| Topological Polar Surface Area | 29.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C26H44N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLRWQHLWCXUJEL-XSWJKVCQSA-N |
| Fcsp3 | 0.8461538461538461 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Buxamine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.35 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 384.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4822424000000005 |
| Inchi | InChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N)C)C)N(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients