[(1S,2S,3R,5S,8R,9R,10R)-2-acetyloxy-1,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5316622
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,5S,8R,9R,10R)-2-acetyloxy-1,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNYZFUFSYIIDMT-FAIKVZCCSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.474 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.574 |
| Compound Name | [(1S,2S,3R,5S,8R,9R,10R)-2-acetyloxy-1,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.482673600000001 |
| Inchi | InChI=1S/C24H34O8/c1-11-15(27)8-9-23(7)18(11)21(32-14(4)26)24(30)10-16(28)12(2)17(22(24,5)6)19(20(23)29)31-13(3)25/h15,18-21,27,29-30H,1,8-10H2,2-7H3/t15-,18-,19+,20-,21-,23+,24+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)O)OC(=O)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 - 2. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients