[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5S,6R,8R,10R,22S,23R,24R,26R)-4,5,23-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate
PubChem CID: 21769854
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 274.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC=O)[C@H]CC))C)))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)[C@H]CC))C |
| Heavy Atom Count | 70.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5S,6R,8R,10R,22S,23R,24R,26R)-4,5,23-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H86O20 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 |
| Inchi Key | UXHLTBXNKVSOPS-PZSUQZLWSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | muricatin iii |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5S,6R,8R,10R,22S,23R,24R,26R)-4,5,23-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate |
| Exact Mass | 1006.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.57 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1007.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-41-34(53)28(7)61-50(69-43-35(54)33(52)27(6)60-49(43)64-31)44(41)70-48-38(57)42(67-46(59)26(5)12-3)40(30(9)63-48)68-47-37(56)36(55)39(29(8)62-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3/t25-,26-,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,47-,48-,49-,50-/m0/s1 |
| Smiles | CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)OC(=O)[C@@H](C)CC)O)O)OC(=O)[C@@H](C)CC)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O1)C)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042138