6beta-hydroxyxyloccensin U
PubChem CID: 16216543
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6beta-hydroxyxyloccensin U, CHEMBL225041 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (2R)-2-hydroxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,15S,17S,18S)-4,12,14,17-tetraacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C35H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWFHQTXLMHPBRD-UZPZWYRJSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 6beta-hydroxyxyloccensin U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.268 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 704.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3291764000000015 |
| Inchi | InChI=1S/C35H44O15/c1-15(36)46-22-11-21-33(7)26(25(41)30(42)44-8)31(5)14-34(33,50-18(4)39)24(28(31)47-16(2)37)29(48-17(3)38)35(21,43)20-12-23(40)49-27(32(20,22)6)19-9-10-45-13-19/h9-10,13,20-22,24-29,41,43H,11-12,14H2,1-8H3/t20-,21-,22+,24-,25-,26+,27+,28-,29-,31+,32+,33-,34+,35+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@]3([C@H]([C@@]4(C[C@@]3([C@H]([C@H]4OC(=O)C)[C@H]([C@@]2([C@H]5[C@@]1([C@@H](OC(=O)C5)C6=COC=C6)C)O)OC(=O)C)OC(=O)C)C)[C@H](C(=O)OC)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients