3,7,15,17-O-tetraacetyl-5-O-benzoyl-14-oxopremyrsinol
PubChem CID: 134731880
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| Compound Synonyms | CHEMBL4217610, 3,7,15,17-O-tetraacetyl-5-O-benzoyl-14-oxopremyrsinol |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,7,15-triacetyloxy-1-(acetyloxymethyl)-9-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C35H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCXJISBMJWCIPK-HDEDRUJMSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.29 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.527 |
| Compound Name | 3,7,15,17-O-tetraacetyl-5-O-benzoyl-14-oxopremyrsinol |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5703630851063854 |
| Inchi | InChI=1S/C35H44O12/c1-17-15-35(47-21(5)39)26(27(17)45-20(4)38)29(46-30(40)22-12-10-9-11-13-22)34(16-43-18(2)36)24(44-19(3)37)14-23-25(32(23,6)7)28(34)33(8,42)31(35)41/h9-13,17,23-29,42H,14-16H2,1-8H3/t17-,23-,24+,25-,26+,27-,28-,29+,33-,34+,35+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)O)C4(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=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