2-Hydroxy fissinolid
PubChem CID: 46878891
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| Compound Synonyms | 2-hydroxy fissinolid, CHEMBL1081404 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| 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)-17-hydroxy-1,5,15,15-tetramethyl-8-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C29H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USQWQRAKBGJPTC-ANKFCNIWSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.586 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.94 |
| Compound Name | 2-Hydroxy fissinolid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.618313000000002 |
| Inchi | InChI=1S/C29H38O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18-19,21,24-26,33H,7,9,11-13H2,1-6H3/t18-,19+,21+,24?,25+,26+,28-,29-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients