11alpha-Acetoxy-2alpha-hydroxy-6-deoxydestigloylswietenine acetate
PubChem CID: 44470604
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| Compound Synonyms | 1189801-55-5, methyl 2-((1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-11-en-16-yl)acetate, methyl 2-[(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate, CHEMBL2332198, DTXSID601192711, 11alpha-Acetoxy-2alpha-hydroxy-6-deoxydestigloylswietenine acetate, 11I+/--Acetoxy-2I+/--hydroxy-6-deoxydestigloylswietenine acetate |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C31H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKLCUPWPSAVXMO-VAAZOPOBSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.631 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.11 |
| Compound Name | 11alpha-Acetoxy-2alpha-hydroxy-6-deoxydestigloylswietenine acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.146026038095241 |
| Inchi | InChI=1S/C31H38O11/c1-15(32)40-20-13-29(5)19(10-23(35)42-25(29)17-8-9-39-14-17)18-12-31(37)26(36)30(6,24(18)20)21(11-22(34)38-7)28(3,4)27(31)41-16(2)33/h8-9,12,14,19-21,24-25,27,37H,10-11,13H2,1-7H3/t19-,20+,21-,24+,25-,27-,29+,30-,31-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@@H](CC(=O)O[C@H]2C3=COC=C3)C4=C[C@]5([C@H](C([C@@H]([C@@]([C@@H]14)(C5=O)C)CC(=O)OC)(C)C)OC(=O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients