methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 101644265
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1C(CC(C)CCCC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC/C=C[C@@H]OC=C[C@H]6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCCC2C(CC(O)OCCC3CCCCC3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H54O24 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCC=C2C(CC(=O)OCCc3ccccc3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1 |
| Inchi Key | KWDIYLNMBHQVAM-DGTFKYKXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | jasamplexoside a |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO |
| Compound Name | methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Exact Mass | 942.301 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.301 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 942.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H54O24/c1-57-37(55)25-17-61-39(65-41-35(53)33(51)31(49)27(15-44)63-41)21(7-10-43)23(25)13-30(48)60-12-9-22-24(14-29(47)59-11-8-19-3-5-20(46)6-4-19)26(38(56)58-2)18-62-40(22)66-42-36(54)34(52)32(50)28(16-45)64-42/h3-7,9,17-18,23-24,27-28,31-36,39-46,49-54H,8,10-16H2,1-2H3/b21-7-,22-9+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H](/C(=C\CO)/[C@@H]1CC(=O)OC/C=C/2\[C@@H](C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Elongatum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145