(+)-Buxafuranamide
PubChem CID: 70698259
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| Compound Synonyms | (+)-buxafuranamide, CHEBI:70426, Q27138764 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VCPJZJYGJJULKC-RRWISKKNSA-N |
| Fcsp3 | 0.6571428571428571 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | (+)-Buxafuranamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.356 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 576.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4S,6R,7S,8R,13S,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.737237885714287 |
| Inchi | InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21-,25+,26-,27+,28-,29-,30-,32+,33+,34-,35+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@H]4[C@H]5[C@](CO4)([C@H](C=C[C@]5(C3)O)NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C |
| Xlogp | 4.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H48N2O5 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients