(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
PubChem CID: 134145867
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| Compound Synonyms | CHEMBL3945455 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSQKAHLDQMIPCO-VCEOUDADSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.838 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.585 |
| Compound Name | (1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6274402000000023 |
| Inchi | InChI=1S/C28H34O9/c1-13-14(12-29)9-22(36-23(13)33)26(3)18-11-21(32)28(35)16-8-7-15-5-4-6-19(30)25(15,2)17(16)10-20(31)27(18,28)24(34)37-26/h4,6-7,16-18,20-22,29,31-32,35H,5,8-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,25+,26-,27+,28+/m1/s1 |
| Smiles | CC1=C(C[C@@H](OC1=O)[C@]2([C@H]3C[C@H]([C@@]4([C@@]3([C@@H](C[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)O)C(=O)O2)O)O)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients