[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-2-[[(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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
PubChem CID: 21769857
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| 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]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 64.0 |
| 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 | 1410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-2-[[(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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H78O19 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 |
| Inchi Key | MPJBNNHNNFFCIG-HBWSSFHBSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | muricatin vi |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | [(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-2-[[(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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Exact Mass | 922.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 923.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H78O19/c1-8-10-16-19-27-20-17-14-12-11-13-15-18-21-28(46)60-37-31(49)25(6)57-45(63-38-33(51)30(48)24(5)56-43(38)59-27)40(37)64-44-39(61-41(54)22(3)9-2)35(53)36(26(7)58-44)62-42-34(52)32(50)29(47)23(4)55-42/h22-27,29-40,42-45,47-53H,8-21H2,1-7H3/t22-,23+,24+,25+,26-,27+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,42-,43-,44-,45-/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)O)O)O)O)OC(=O)[C@@H](C)CC)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