[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
PubChem CID: 45358155
Connections displayed (default: 10).
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| Compound Synonyms | Toosendanin, 58812-37-6, AKOS015965460, AC-1563 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C30H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAHTXVIXCMUDLF-NBMWPCEXSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.132 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.303 |
| Compound Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5913065024390276 |
| Inchi | InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20?,21+,23-,24-,25?,26+,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)[C@H]2[C@@]([C@@H](C[C@@H]3[C@@]24COC([C@]3(C(C[C@@H]4O)OC(=O)C)C)O)O)([C@]56[C@@]1([C@@H](C[C@H]5O6)C7=COC=C7)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients