[(1R,2R,3R,8R,9R,10R,13S)-2,10-diacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadeca-5,11-dienyl] acetate
PubChem CID: 11248178
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,8R,9R,10R,13S)-2,10-diacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadeca-5,11-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCHFQKCAKYRNNJ-OTHGZXHOSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.953 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.865 |
| Compound Name | [(1R,2R,3R,8R,9R,10R,13S)-2,10-diacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadeca-5,11-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 460.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.956415400000002 |
| Inchi | InChI=1S/C26H36O7/c1-13-10-9-11-26(8)20(13)22(32-16(4)28)18-12-19(31-15(3)27)14(2)21(25(18,6)7)23(24(26)30)33-17(5)29/h9-10,18-20,22-24,30H,1,11-12H2,2-8H3/t18-,19-,20-,22+,23+,24-,26+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC=CC(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients