[(1R,2S,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 3-methylbutanoate
PubChem CID: 162917747
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULYJPGZRBXBUMU-NPSKBOHFSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.954 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.08 |
| Compound Name | [(1R,2S,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.404480902439026 |
| Inchi | InChI=1S/C31H38O10/c1-15(2)9-23(34)40-27-26-25(16(3)31(36)20(32)10-18(30(27,31)6)17-7-8-37-13-17)29(5)19-11-22(33)38-14-28(19,4)41-24(35)12-21(29)39-26/h7-8,13,15,18-19,21,25-27,36H,3,9-12,14H2,1-2,4-6H3/t18-,19-,21-,25-,26+,27-,28+,29+,30+,31+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C(=C)[C@@]3([C@@]1([C@@H](CC3=O)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients