[(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-6-(furan-3-yl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
PubChem CID: 163022581
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-6-(furan-3-yl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQVQTSVUXGDIAQ-UURDXTHLSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.538 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.039 |
| Compound Name | [(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-6-(furan-3-yl)-3,12,16,19-tetrahydroxy-5,11,15-trimethyl-4-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 | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.085501621052634 |
| Inchi | InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-21,23,30-32,34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,20-,21-,23+,24+,25+,26+,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3[C@@H](C(=O)[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients