[(2R,3R,5S,7S,8S,9R,10R)-5,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
PubChem CID: 5319533
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,5S,7S,8S,9R,10R)-5,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C33H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSNZODBGANMWBE-CFSJCZIVSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(2R,3R,5S,7S,8S,9R,10R)-5,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.325 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 604.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.399269400000001 |
| Inchi | InChI=1S/C33H48O10/c1-12-16(2)31(38)43-28-23-14-13-17(3)26(32(23,9)10)29(41-21(7)36)30(42-22(8)37)33(11)25(40-20(6)35)15-24(39-19(5)34)18(4)27(28)33/h16,23-25,27-30H,4,12-15H2,1-3,5-11H3/t16?,23?,24-,25-,27-,28+,29+,30-,33+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2C(=C)[C@H](C[C@@H]([C@]2([C@H]([C@@H](C3=C(CCC1C3(C)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients