(+)-Buxapapillinine
PubChem CID: 21591143
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| Compound Synonyms | (+)-buxapapillinine, CHEMBL508669 |
|---|---|
| Topological Polar Surface Area | 97.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-5-acetyloxy-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C37H52N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRARTDSIPPBUHA-LAQXXDHZSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -5.087 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.002 |
| Compound Name | (+)-Buxapapillinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.383 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.888618866666668 |
| Inchi | InChI=1S/C37H52N2O6/c1-21(39(8)9)26-15-16-35(6)29-18-27(43-22(2)40)31-25(19-37(29)30(45-37)20-36(26,35)7)17-28(44-23(3)41)32(34(31,4)5)38-33(42)24-13-11-10-12-14-24/h10-14,17,21,26-32H,15-16,18-20H2,1-9H3,(H,38,42)/t21-,26+,27-,28+,29-,30-,31-,32-,35-,36+,37+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(C[C@H]3[C@@]4([C@H]2C[C@@H]([C@@H]5C(=C[C@H]([C@@H](C5(C)C)NC(=O)C6=CC=CC=C6)OC(=O)C)C4)OC(=O)C)O3)C)C)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients