[(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
PubChem CID: 134133620
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| Compound Synonyms | CHEMBL3899075 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C33H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNZABYXOEHGKLT-XMIPCNIVSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -5.165 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.139 |
| Compound Name | [(1S,2R,4R,6S,7S,8R,9R,12R)-9-[(2R)-2,3-dimethylbutanoyl]oxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.591091485714289 |
| Inchi | InChI=1S/C33H44O9/c1-17(2)20(5)26(34)41-24-18(3)14-32(39)22(16-30(6,7)28(32)36)31(8,38)29(37)33(40)15-19(4)25(23(24)33)42-27(35)21-12-10-9-11-13-21/h9-13,17,19-20,22-25,38-40H,3,14-16H2,1-2,4-8H3/t19-,20+,22-,23-,24-,25-,31+,32+,33+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)C[C@]4([C@@H](CC(C4=O)(C)C)[C@@](C2=O)(C)O)O)OC(=O)[C@H](C)C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients