[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 23642500
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL249877 |
|---|---|
| Topological Polar Surface Area | 204.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-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 | 3.2 |
| Molecular Formula | C39H50O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHVWVRBTSYPBMM-BRMPENDESA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -4.097 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.542 |
| Compound Name | [(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-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 | 758.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.315 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 758.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.646569022222224 |
| Inchi | InChI=1S/C39H50O15/c1-19-17-18-38(10,11)36(52-26(8)44)33(49-23(5)41)32(48-22(4)40)20(2)30(46)29-31(53-37(47)28-15-13-12-14-16-28)21(3)35(51-25(7)43)39(29,54-27(9)45)34(19)50-24(6)42/h12-17,21,29-31,33-36,46H,18H2,1-11H3/b19-17+,32-20+/t21-,29+,30-,31+,33+,34-,35+,36+,39-/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]1OC(=O)C)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