14alpha-hydroxyxyloccensin L
PubChem CID: 16216668
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| Compound Synonyms | 14alpha-hydroxyxyloccensin L, CHEMBL388137 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4S,5S,9S,10S,13R,14S,15S,16R,19R,20R)-9-(furan-3-yl)-5,19-dihydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8,18-trioxahexacyclo[14.3.1.02,4.04,13.05,10.014,19]icosan-20-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C32H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULTXGWVTQCMLGB-ZGOOYMAXSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 14alpha-hydroxyxyloccensin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.359944711627909 |
| Inchi | InChI=1S/C32H40O11/c1-7-16(2)26(35)42-24-22-25-31(43-25)18(29(5)19(12-20(33)38-6)27(24,3)15-40-32(22,29)37)8-10-28(4)23(17-9-11-39-14-17)41-21(34)13-30(28,31)36/h7,9,11,14,18-19,22-25,36-37H,8,10,12-13,15H2,1-6H3/b16-7+/t18-,19+,22-,23+,24-,25-,27+,28+,29-,30+,31+,32-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@]4(CC(=O)O[C@H]5C6=COC=C6)O)C)[C@]7([C@@]2(OC[C@]1([C@@H]7CC(=O)OC)C)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients