[(1R,2R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
PubChem CID: 162835868
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C31H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIHLIEZPEMBSOA-NQLXZQNXSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.507 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.256 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.905240000000001 |
| Inchi | InChI=1S/C31H46O9/c1-11-15(2)29(36)40-26-21-13-12-16(3)24(30(21,8)9)27(38-19(6)33)28(39-20(7)34)31(10)23(37-18(5)32)14-22(35)17(4)25(26)31/h15,21-23,25-28,35H,4,11-14H2,1-3,5-10H3/t15-,21+,22+,23+,25+,26-,27-,28+,31-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2CCC(=C(C2(C)C)[C@H]([C@@H]([C@]3([C@H]1C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients