(+)-Buxoxybenzamine
PubChem CID: 44566297
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| Compound Synonyms | (+)-buxoxybenzamine, CHEMBL444296 |
|---|---|
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-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 | 4.9 |
| Molecular Formula | C35H50N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMNDJFQMPPGUNI-NSEPDUHCSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.871 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.93 |
| Compound Name | (+)-Buxoxybenzamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.372 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.407937085714288 |
| Inchi | InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)/t20-,24+,25+,26-,27-,28-,29-,30-,33-,34+,35+/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)O)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