Buxmicrophylline G
PubChem CID: 45267062
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| Compound Synonyms | buxmicrophylline G, (E)-N-((1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide, (E)-N-[(1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide, CHEMBL555461, 1101859-19-1 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-N-[(1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C36H54N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGSGUFFVLOKDAE-DQDJTOMWSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.707 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.1 |
| Compound Name | Buxmicrophylline G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.403 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 594.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.286445213953488 |
| Inchi | InChI=1S/C36H54N2O5/c1-22(38(5)6)31-25(41)19-34(4)28-12-11-27-32(2,21-39)29(14-15-35(27)20-36(28,35)17-16-33(31,34)3)37-30(42)13-9-23-8-10-26(43-7)24(40)18-23/h8-10,13,18,22,25,27-29,31,39-41H,11-12,14-17,19-21H2,1-7H3,(H,37,42)/b13-9+/t22-,25+,27?,28-,29-,31-,32-,33+,34-,35+,36-/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)/C=C/C6=CC(=C(C=C6)OC)O)C)C)O)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all