[(1R,2R,3R,3aS,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,3-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
PubChem CID: 134151601
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| Compound Synonyms | CHEMBL3962765 |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,3aS,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,3-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C42H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVJNYTCDFPROAP-CBCQBBKPSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -3.943 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.026 |
| Compound Name | [(1R,2R,3R,3aS,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10-tetraacetyloxy-11-benzoyloxy-2,3-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 792.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.595541673684212 |
| Inchi | InChI=1S/C42H48O15/c1-22-20-21-40(7,8)36(54-26(5)45)33(52-24(3)43)32(56-38(49)29-18-14-11-15-19-29)23(2)31(55-37(48)28-16-12-10-13-17-28)30-35(53-25(4)44)41(9,51)39(50)42(30,34(22)47)57-27(6)46/h10-22,30-33,35-36,39,50-51H,2H2,1,3-9H3/b21-20+/t22-,30-,31-,32-,33+,35+,36+,39+,41-,42+/m0/s1 |
| Smiles | C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@]([C@H]([C@@]2(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients