3,7,13,17-O-Tetraacetyl-5-O-(2-methylbutyryl)-14-oxopremyrsinol
PubChem CID: 134757720
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| Compound Synonyms | CHEMBL4218128, 3,7,13,17-O-Tetraacetyl-5-O-(2-methylbutyryl)-14-oxopremyrsinol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | PFDGTTDLWWKNMI-ZBEJMCCTSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | 3,7,13,17-O-Tetraacetyl-5-O-(2-methylbutyryl)-14-oxopremyrsinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.315 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 636.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.122157000000001 |
| Inchi | InChI=1S/C33H48O12/c1-11-15(2)28(38)44-27-24-25(43-19(6)36)16(3)13-33(24,40)29(39)31(10,45-20(7)37)26-23-21(30(23,8)9)12-22(42-18(5)35)32(26,27)14-41-17(4)34/h15-16,21-27,40H,11-14H2,1-10H3/t15?,16-,21-,22+,23-,24+,25-,26-,27+,31-,32+,33+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H](C[C@@]2(C(=O)[C@@]([C@H]3[C@]1([C@@H](C[C@H]4[C@@H]3C4(C)C)OC(=O)C)COC(=O)C)(C)OC(=O)C)O)C)OC(=O)C |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H48O12 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients