(12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecanoic acid
PubChem CID: 102294784
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 393.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCC[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))))))O))O))))))CCCCCCCCCCC=O)O |
| Heavy Atom Count | 70.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H80O25 |
| Scaffold Graph Node Bond Level | C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 |
| Inchi Key | UGQXYJHYUCPHQY-PUPVUCAKSA-N |
| Rotatable Bond Count | 25.0 |
| Synonyms | turpethinic acid a |
| Functional Groups | CC(=O)O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (12S)-12-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecanoic acid |
| Exact Mass | 1020.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1020.5 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1021.1 |
| 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/C45H80O25/c1-5-14-22(15-12-10-8-6-7-9-11-13-16-25(48)49)64-45-40(31(55)28(52)24(18-47)66-45)70-42-35(59)32(56)37(20(3)62-42)67-44-36(60)39(69-43-34(58)30(54)27(51)23(17-46)65-43)38(21(4)63-44)68-41-33(57)29(53)26(50)19(2)61-41/h19-24,26-47,50-60H,5-18H2,1-4H3,(H,48,49)/t19-,20-,21-,22-,23+,24+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45+/m0/s1 |
| Smiles | CCC[C@@H](CCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Operculina Turpethum (Plant) Rel Props:Reference:ISBN:9788171360536