[(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 23642499
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| Compound Synonyms | CHEMBL398939 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C37H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOCBVRWGOSYWRB-VZDCZICLSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.156 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.659 |
| Compound Name | [(1S,2S,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3a,4,9,10,11-pentaacetyloxy-3,13-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.163676223529413 |
| Inchi | InChI=1S/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16+,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]2[C@@H](/C(=C(\[C@@H]([C@@H](C(C/C=C(/[C@H]([C@]2([C@H]1O)OC(=O)C)OC(=O)C)\C)(C)C)OC(=O)C)OC(=O)C)/OC(=O)C)/C)O)OC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Tithymaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pedilanthus Tithymaloides (Plant) Rel Props:Source_db:npass_chem_all