[(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 10455595
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| Compound Synonyms | CHEMBL129309 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,5-dihydroxy-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 | 1.2 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WABUTQVFTQIDOH-YCPIXCPXSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.787 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.603 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0512798000000014 |
| Inchi | InChI=1S/C24H34O7/c1-11-16(27)8-9-24(7)18(11)20(29)15-10-17(28)12(2)19(23(15,5)6)21(30-13(3)25)22(24)31-14(4)26/h15-16,18,20-22,27,29H,1,8-10H2,2-7H3/t15-,16-,18-,20+,21+,22-,24+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)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