[(1S,2S,3R,5S,8S,10S)-2,10-diacetyloxy-14-hydroxy-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 44326976
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| Compound Synonyms | CHEMBL319796 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3R,5S,8S,10S)-2,10-diacetyloxy-14-hydroxy-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRUDFVNYDQVNSU-NPKIKJJUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.471 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.116 |
| Compound Name | [(1S,2S,3R,5S,8S,10S)-2,10-diacetyloxy-14-hydroxy-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.051946400000002 |
| Inchi | InChI=1S/C25H38O7/c1-13-10-19(29)22-23(32-16(4)28)18-11-17(30-14(2)26)8-9-25(18,7)12-20(31-15(3)27)21(13)24(22,5)6/h17-20,22-23,29H,8-12H2,1-7H3/t17-,18-,19?,20-,22-,23-,25-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C[C@H]3[C@@H]([C@@H](C2(C)C)C(C1)O)OC(=O)C)OC(=O)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients