methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[(2Z)-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]-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: 101644266
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 524.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1C(CC(C)CCCC2C(CC(C)CCCC3CCCCC3)CCCC2CC2CCCCC2)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)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))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 94.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(CC(O)OCCC2C(CC(O)OCCC3C(CC(O)OCCC4CCCCC4)CCOC3OC3CCCCO3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Hexacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[(2Z)-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]-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 | Organic acids and derivatives |
| Xlogp | -6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C59H76O35 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCC=C2C(CC(=O)OCC=C3C(CC(=O)OCCc4ccccc4)C=COC3OC3CCCCO3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1 |
| Inchi Key | OEFOYKOYPALOQZ-WXDWINSRSA-N |
| Rotatable Bond Count | 32.0 |
| Synonyms | jasamplexoside b |
| 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-[(2Z)-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]-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 | 1344.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1344.42 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1345.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C59H76O35/c1-80-51(77)33-22-86-54(92-57-48(74)45(71)42(68)36(19-61)89-57)27(8-12-60)30(33)16-40(66)84-14-10-29-32(35(53(79)82-3)24-88-56(29)94-59-50(76)47(73)44(70)38(21-63)91-59)18-41(67)85-15-11-28-31(17-39(65)83-13-9-25-4-6-26(64)7-5-25)34(52(78)81-2)23-87-55(28)93-58-49(75)46(72)43(69)37(20-62)90-58/h4-8,10-11,22-24,30-32,36-38,42-50,54-64,68-76H,9,12-21H2,1-3H3/b27-8-,28-11-,29-10+/t30-,31-,32-,36+,37+,38+,42+,43+,44+,45-,46-,47-,48+,49+,50+,54-,55-,56-,57-,58-,59-/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)OC/C=C\4/[C@@H](C(=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)CC(=O)OCCC6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Elongatum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145