[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-2,8-dihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
PubChem CID: 44351551
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| Compound Synonyms | CHEMBL338463, CS-0158842 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-2,8-dihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C28H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFUTVRWRWMCUTE-ANSMBRFYSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.97 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.089 |
| Compound Name | [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-2,8-dihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.692620000000002 |
| Inchi | InChI=1S/C28H38O12/c1-12-18(33)10-20(37-13(2)29)26(7)21(12)22(38-14(3)30)17-9-19(34)27(8)28(35,25(17,6)11-36-27)24(40-16(5)32)23(26)39-15(4)31/h17-18,20-24,33,35H,1,9-11H2,2-8H3/t17-,18-,20-,21-,22+,23-,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients