[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate
PubChem CID: 21592278
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL509527 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C37H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBJBLIHXPKXDKH-SIGRROAESA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -4.242 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.766 |
| Compound Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.743477823529413 |
| Inchi | InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(48-23(5)40)29(47-22(4)39)20(2)28(46-21(3)38)27-33(49-24(6)41)36(10,18-37(27,31(19)43)50-25(7)42)51-34(45)26-14-12-11-13-15-26/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30+,33+,36+,37+/m0/s1 |
| Smiles | C[C@H]1/C=C/C(C(=O)[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)(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