[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
PubChem CID: 10865555
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL504131 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C39H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNACLYUOYPRWGC-AISMXQSVSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.106 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.932 |
| Compound Name | [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 756.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.163269822222224 |
| Inchi | InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(51-25(6)43)38(11,19-39(29,33(20)46)53-27(8)45)54-36(47)28-15-13-12-14-16-28/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,35+,38+,39+/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[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all