taxuyunnanin C
PubChem CID: 5321771
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| Compound Synonyms | taxuyunnanin C, Taxuyunnanine C, CHEBI:15208, [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate, CHEMBL436993, Q27109022, taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFFHSFCOKCGBBW-VCPDXWRASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.662 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.873 |
| Compound Name | taxuyunnanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.412544000000002 |
| Inchi | InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)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