[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate
PubChem CID: 10940956
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| Compound Synonyms | CHEMBL473031 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPTNFUQUSAAOHY-XCAXMEGUSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.067 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.946 |
| Compound Name | [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4734556 |
| Inchi | InChI=1S/C30H40O12/c1-14-11-12-29(9,10)28(37)26(41-20(7)34)25(40-19(6)33)16(3)24(39-18(5)32)22-23(38-17(4)31)15(2)13-30(22,27(14)36)42-21(8)35/h11-12,14-15,22-26H,3,13H2,1-2,4-10H3/b12-11+/t14-,15-,22+,23-,24-,25-,26+,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| 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:npass_chem_all