2-Hydroxyfissinolide
PubChem CID: 21596315
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| Compound Synonyms | 2-Hydroxyfissinolide, methyl 2-((1R,2S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-16-yl)acetate, methyl 2-[(1R,2S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate, CHEMBL1808137, 29243-94-5 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1R,2S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C29H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVICTUZGWSSFJE-ZYFLPPHXSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.76 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.91 |
| Compound Name | 2-Hydroxyfissinolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.110176021052634 |
| Inchi | InChI=1S/C29H36O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10,14,18,20,23,25,34H,7,9,11-13H2,1-6H3/t18-,20-,23-,25-,27+,28+,29-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@]2(CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients