(1R,4S,5R,13R,14R,15S,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,15-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione
PubChem CID: 134155034
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| Compound Synonyms | CHEMBL3958815 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,13R,14R,15S,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,15-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYOLNJNDZOKNKP-HUJQIAPSSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.553 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.129 |
| Compound Name | (1R,4S,5R,13R,14R,15S,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,15-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.024346400000002 |
| Inchi | InChI=1S/C28H34O8/c1-14-12-22(34-23(31)15(14)2)26(4)19-13-21(30)28(33)18-9-8-16-6-5-7-20(29)25(16,3)17(18)10-11-27(19,36-28)24(32)35-26/h5,7-8,17-19,21-22,30,33H,6,9-13H2,1-4H3/t17-,18+,19+,21-,22+,25-,26+,27+,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3C[C@@H]([C@]4([C@@H]5CC=C6CC=CC(=O)[C@@]6([C@H]5CC[C@]3(O4)C(=O)O2)C)O)O)C)C |
| 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