[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-9-(2-oxopropyl)-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
PubChem CID: 145965179
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4209347 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-9-(2-oxopropyl)-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C37H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBJXFWAHCSRMNK-XHSPRVLHSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -4.761 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.46 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-9-(2-oxopropyl)-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.772436000000002 |
| Inchi | InChI=1S/C37H48O11/c1-9-26(41)47-29-19(2)16-37(44)28(29)31(48-32(42)23-13-11-10-12-14-23)36(18-45-21(4)39)25(46-22(5)40)15-24-27(34(24,6)7)30(36)35(8,33(37)43)17-20(3)38/h10-14,19,24-25,27-31,44H,9,15-18H2,1-8H3/t19-,24-,25+,27-,28+,29-,30-,31+,35-,36+,37+/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)CC(=O)C)C4(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)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