[(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 24879538
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| Compound Synonyms | CHEMBL507640 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C33H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWNFZRPZTDQRKA-JGQOALDISA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -4.535 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.388 |
| Compound Name | [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.458326813953489 |
| Inchi | InChI=1S/C33H44O10/c1-19-13-14-32(6,7)28(41-22(4)36)16-27(40-21(3)35)25(18-34)15-26-29(43-31(38)24-11-9-8-10-12-24)20(2)17-33(26,39)30(19)42-23(5)37/h8-15,19-20,26-30,34,39H,16-18H2,1-7H3/b14-13+,25-15+/t19-,20-,26-,27+,28+,29-,30-,33+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all