Physalin W
PubChem CID: 44426440
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| Compound Synonyms | physalin W, CHEMBL387566, 944718-72-3 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5S,8S,9S,12S,14S,17R,18S,21S,24R,26S)-5-hydroxy-12-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosane-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAIVUBJRXHFVCR-NYVKYQPTSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.705 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.341 |
| Compound Name | Physalin W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6482014000000027 |
| Inchi | InChI=1S/C29H36O10/c1-24-11-19-26(3)29-20(24)21(31)28(39-29,36-12-17(24)22(32)37-19)16-6-5-13-9-14(35-4)10-18(30)25(13,2)15(16)7-8-27(29,34)23(33)38-26/h13-17,19-20,34H,5-12H2,1-4H3/t13-,14-,15-,16+,17-,19+,20?,24+,25-,26-,27+,28-,29-/m0/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56C1C(=O)[C@@](O5)([C@@H]7CC[C@H]8C[C@@H](CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)OC)OC[C@H]2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients