[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-7-acetyloxy-1-(acetyloxymethyl)-9,15-dihydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
PubChem CID: 145965156
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| Compound Synonyms | CHEMBL4208806 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-7-acetyloxy-1-(acetyloxymethyl)-9,15-dihydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C34H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHKPDPAJLYHWRP-DLCLDDERSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -4.5 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.888 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-7-acetyloxy-1-(acetyloxymethyl)-9,15-dihydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4038996666666685 |
| Inchi | InChI=1S/C34H44O11/c1-8-23(38)43-26-17(2)15-34(45-19(4)36)25(26)28(44-29(39)20-12-10-9-11-13-20)33(16-42-18(3)35)22(37)14-21-24(31(21,5)6)27(33)32(7,41)30(34)40/h9-13,17,21-22,24-28,37,41H,8,14-16H2,1-7H3/t17-,21-,22+,24-,25+,26-,27-,28+,32-,33+,34+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)O)C4(C)C)O)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients