[(1R,2R,3R,5S,7S,8S,9R,10R)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 10347049
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| Compound Synonyms | CHEMBL310157 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWMUWKWZNUFEDY-LCFONYPQSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.157 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.733 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5148324000000017 |
| Inchi | InChI=1S/C28H38O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18,20-21,23-26,34H,2,10-11H2,1,3-9H3/t18-,20-,21-,23-,24+,25+,26-,28+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients