[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
PubChem CID: 134138110
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| Compound Synonyms | CHEMBL3934194 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C35H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXPWXDJAFVXHHX-ZEJCBMSYSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.301 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.001 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8,14-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.444363085106385 |
| Inchi | InChI=1S/C35H44O12/c1-18-14-34(42)25(26(18)46-28(40)23-12-10-9-11-13-23)27(44-20(3)37)33(17-43-19(2)36)16-35(47-22(5)39)24(15-31(6,7)29(35)41)32(33,8)30(34)45-21(4)38/h9-13,18,24-27,30,42H,14-17H2,1-8H3/t18-,24-,25+,26-,27+,30+,32+,33+,34+,35-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(C5=O)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients