Buxalongifolamidine
PubChem CID: 53324854
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| Compound Synonyms | Buxalongifolamidine, CHEMBL1651040, CHEBI:70427, ((3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo(9.7.0.03,8.012,16)octadeca-1(18),4-dienyl) acetate, [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate, BDBM50335590, Q27138765 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P22303 |
| Iupac Name | [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.0 |
| Molecular Formula | C35H50N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQULXMOMDPJQNT-QCFSPYGNSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.278 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.318 |
| Compound Name | Buxalongifolamidine |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1310370857142855 |
| Inchi | InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]4[C@]([C@H](C=C[C@@]4(C3)O)NC(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all