11-[(2S,3S,4S,5S,6R)-4-[(2R,3S,4R,5S,6S)-4-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
PubChem CID: 101304451
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 372.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CC(CC3CCCC(CC4CCCCC4)C3)CCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCCCO[C@H]O[C@H]C)[C@@H][C@@H][C@@H]6O))O[C@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@@H][C@H]C6O))O))O)))))))[C@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C)[C@@H][C@H]C6O))O))O))))))))))))O)))))))O))))))CCCCCCCCCC=O)O |
| Heavy Atom Count | 70.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | C1CCC(OCC2OC(OC3CCOC(OC4CCOCC4)C3)CCC2OC2CCCCO2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | 11-[(2S,3S,4S,5S,6R)-4-[(2R,3S,4R,5S,6S)-4-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H82O24 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2OC(OC3CCOC(OC4CCOCC4)C3)CCC2OC2CCCCO2)OC1 |
| Inchi Key | JPOGVOACVHMHGL-ZKCDGTGRSA-N |
| Rotatable Bond Count | 25.0 |
| Synonyms | microphyllic acid |
| Functional Groups | CC(=O)O, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](OC)OC |
| Compound Name | 11-[(2S,3S,4S,5S,6R)-4-[(2R,3S,4R,5S,6S)-4-[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| Exact Mass | 1018.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1018.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1019.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H82O24/c1-6-7-13-16-24(17-14-11-9-8-10-12-15-18-26(47)48)66-45-37(59)40(29(51)22(4)64-45)70-46-38(60)41(30(52)23(5)65-46)69-44-36(58)33(55)39(68-43-35(57)32(54)28(50)21(3)63-43)25(67-44)19-61-42-34(56)31(53)27(49)20(2)62-42/h20-25,27-46,49-60H,6-19H2,1-5H3,(H,47,48)/t20-,21-,22-,23+,24?,25-,27+,28+,29+,30+,31-,32-,33+,34?,35?,36+,37+,38+,39-,40+,41-,42-,43+,44+,45-,46-/m1/s1 |
| Smiles | CCCCCC(CCCCCCCCCC(=O)O)O[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)C)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO[C@H]4C([C@@H]([C@H]([C@H](O4)C)O)O)O)O[C@H]5C([C@@H]([C@H]([C@H](O5)C)O)O)O)O)O)O)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 Convolvulus Microphyllus (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788171360536