5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
PubChem CID: 101718162
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCC(CC2CCCCC2)CC1)CCCC1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]OccO)cccc6OC))))/C=CCOC=O)CCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CC=O)O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCOC1CCCCO1)OCCCC1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O18 |
| Scaffold Graph Node Bond Level | O=C(CCOC1CCCCO1)OCC=Cc1ccc(OC2CCCCO2)cc1 |
| Inchi Key | YDMRZBOHBKNSOH-GNJRNCEGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | barbatoside a |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, CO[C@@H](C)OC, c/C=CC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | 5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| Exact Mass | 664.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 664.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H40O18/c1-28(8-17(32)33,46-27-24(40)22(38)20(36)16(11-30)44-27)9-18(34)42-5-3-4-12-6-13(31)25(14(7-12)41-2)45-26-23(39)21(37)19(35)15(10-29)43-26/h3-4,6-7,15-16,19-24,26-27,29-31,35-40H,5,8-11H2,1-2H3,(H,32,33)/b4-3-/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27+,28?/m1/s1 |
| Smiles | CC(CC(=O)O)(CC(=O)OC/C=C\C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Barbatus (Plant) Rel Props:Reference:ISBN:9788172360481