Annomosin A
PubChem CID: 637019
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| Compound Synonyms | Annomosin A, 16beta-Hydroxy-19-al-ent-kauran-17-yl 16beta-hydro-19-al-ent-kauran-17-oate, (5beta,8alpha,9beta,10alpha)-16-hydroxy-18-oxokauran-17-yl (5beta,8alpha,9beta,10alpha,13alpha)-18-oxokauran-17-oate, 2-propenoic acid, 3-phenyl-, (1S,2R,3R,5E,7Z)-9-amino-3-hydroxy-2-methyl-1-[(1R)-1-methylpropyl]-9-oxo-5,7-nonadienyl ester, (2E)-, ((1S,4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl (1S,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo(11.2.1.01,10.04,9)hexadecane-14-carboxylate, [(1S,4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate, 2-propenoic acid, 3-phenyl-, (1S,2R,3R,5E,7Z)-9-amino-3-hydroxy-2-methyl-1-((1R)-1-methylpropyl)-9-oxo-5,7-nonadienyl ester, (2E)-, 474250-95-8 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C40H60O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAUDOPUDLXLFLB-IMLLTBIASA-N |
| Fcsp3 | 0.925 |
| Logs | -5.918 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.927 |
| Compound Name | Annomosin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.444 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 620.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.869173000000002 |
| Inchi | InChI=1S/C40H60O5/c1-34(23-41)13-5-15-36(3)29(34)11-17-38-19-26(7-9-31(36)38)28(21-38)33(43)45-25-40(44)22-39-18-12-30-35(2,24-42)14-6-16-37(30,4)32(39)10-8-27(40)20-39/h23-24,26-32,44H,5-22,25H2,1-4H3/t26-,27-,28-,29-,30-,31+,32+,34+,35+,36-,37-,38+,39+,40-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)OC[C@@]5(C[C@@]67CC[C@@H]8[C@](CCC[C@]8([C@@H]6CC[C@@H]5C7)C)(C)C=O)O)C)C=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients