Physalin R
PubChem CID: 390566
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Physalin R, NSC688075, NSC-688075, 15.alpha.-hydroxy-11.beta.,15.beta.-cyclo-15-deoxyphysalin B |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4S,7R,9S,10R,11R,12S,17R,18S,19R,27R,28R)-15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C28H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIKPZCKXLAUCEB-FLMWSNRHSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.505 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.966 |
| Compound Name | Physalin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1061418000000023 |
| Inchi | InChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3/t13-,14-,15+,17-,18-,20-,22-,23-,24+,25?,26-,27+,28-/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@@]56[C@H]1[C@@]7([C@H](CC5(C(=O)O4)O)[C@H]8[C@H]([C@]7(O6)OC[C@H]2C(=O)O3)CC=C9[C@@]8(C(=O)C=CC9)C)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients