Buxmicrophylline E
PubChem CID: 45267915
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | buxmicrophylline E, ((1S,3R,6S,7S,11S,12S,14R,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl) benzoate, [(1S,3R,6S,7S,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate, CHEMBL554970, 1112989-51-1 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,7S,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C40H54N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGXQOXKJFCPHSX-KOLHAFENSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.43 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.088 |
| Compound Name | Buxmicrophylline E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.408 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 626.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.888611878260871 |
| Inchi | InChI=1S/C40H54N2O4/c1-26(42(5)6)33-29(46-35(45)28-15-11-8-12-16-28)23-38(4)31-18-17-30-36(2,25-43)32(41-34(44)27-13-9-7-10-14-27)19-20-39(30)24-40(31,39)22-21-37(33,38)3/h7-16,26,29-33,43H,17-25H2,1-6H3,(H,41,44)/t26-,29+,30?,31-,32-,33-,36-,37+,38-,39+,40-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)NC(=O)C6=CC=CC=C6)C)C)OC(=O)C7=CC=CC=C7)N(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all