Moluccensin R
PubChem CID: 60200530
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| Compound Synonyms | MOLUCCENSIN R, ((1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-((1R)-1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-14-yl) 2-methylpropanoate, [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylpropanoate, CHEMBL2272735 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C31H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNKTURYHNRSHPZ-FXQVLEQSSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.722 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.014 |
| Compound Name | Moluccensin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.618880102439028 |
| Inchi | InChI=1S/C31H40O10/c1-15(2)24(34)41-27-28(3,4)22(21(33)25(35)38-7)30(6)18-8-10-29(5)19(17(18)13-31(27,37)26(30)36)12-20(32)40-23(29)16-9-11-39-14-16/h9,11,14-15,18,21-23,27,33,37H,8,10,12-13H2,1-7H3/t18-,21+,22-,23-,27-,29+,30+,31-/m0/s1 |
| Smiles | CC(C)C(=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)[C@H](C(=O)OC)O)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