Buxmicrophylline F
PubChem CID: 45270480
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| Compound Synonyms | buxmicrophylline F, CHEMBL553613, 1112989-52-2 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| 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)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C37H54N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNALXIWYSATRFG-FXMLJFDXSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -4.517 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.736 |
| Compound Name | Buxmicrophylline F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.408 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.78791961395349 |
| Inchi | InChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)/t24-,26+,27?,28-,29-,30-,33-,34+,35-,36+,37-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=CC5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)NC(=O)C(C)C)C)C)OC(=O)C6=CC=CC=C6)N(C)C |
| Nring | 6.0 |
| 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