Physalin U
PubChem CID: 44426450
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| Compound Synonyms | physalin U, (1S,2R,4R,6S,8S,11R,12S,15S,18S,19R,21S,23R,26S)-15-hydroxy-8-methoxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo(17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26)triacontane-10,16,25,30-tetrone, (1S,2R,4R,6S,8S,11R,12S,15S,18S,19R,21S,23R,26S)-15-hydroxy-8-methoxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone, CHEMBL442069, 877823-77-3 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,4R,6S,8S,11R,12S,15S,18S,19R,21S,23R,26S)-15-hydroxy-8-methoxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHZSVNLGISWUMU-ZHPFKJHESA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.983 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.156 |
| Compound Name | Physalin U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.959996000000002 |
| Inchi | InChI=1S/C29H34O11/c1-23-10-18-25(3)29-19(23)20(31)28(40-29,36-11-15(23)21(32)37-18)14-8-17-27(38-17)9-12(35-4)7-16(30)24(27,2)13(14)5-6-26(29,34)22(33)39-25/h12-15,17-19,34H,5-11H2,1-4H3/t12-,13+,14-,15+,17-,18-,19?,23-,24+,25+,26-,27-,28+,29+/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56C1C(=O)[C@@](O5)([C@@H]7C[C@@H]8[C@]9(O8)C[C@@H](CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC)OC[C@H]2C(=O)O3)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients