pharboside G
PubChem CID: 45272495
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| Compound Synonyms | pharboside G, CHEMBL562657 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4R,8S,9S,12S)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C26H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWSYHNWOKDWRFO-QOSBJHQBSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.443 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.984 |
| Compound Name | pharboside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7435084000000014 |
| Inchi | InChI=1S/C26H38O8/c1-13-9-26-10-14(13)5-6-17(26)24(2)7-4-8-25(3,21(24)15(26)11-27)23(32)34-22-20(31)19(30)18(29)16(12-28)33-22/h11,14-22,28-31H,1,4-10,12H2,2-3H3/t14-,15-,16+,17-,18+,19-,20+,21?,22-,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@](C1[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)C=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients