(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(((4aR,8aS)-4-isopropyl-1,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol
PubChem CID: 91754221
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| Compound Synonyms | Sesquiterpene II alcohol diglucoside (Compound 1), (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(((4aR,8aS)-4-isopropyl-1,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC4CCCCC43)C2)CC1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]OC[C@@H]O[C@H]OCC)CCC[C@@H][C@@H]6CC=CC6))C)))))CC)C)))))))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCCC4CCCCC43)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[[(2S,3R,4R,5S,6R)-6-[[(4aR,8aS)-1,7-dimethyl-4-propan-2-yl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46O11 |
| Scaffold Graph Node Bond Level | C1=CCC2C(C1)CCCC2OC1CCCC(COC2CCCCO2)O1 |
| Inchi Key | QTUUQMSYZBNFDW-BLJQVZHCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | sesquiterpene alcohol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@H](C)OC |
| Compound Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(((4aR,8aS)-4-isopropyl-1,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol |
| Exact Mass | 546.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 546.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H46O11/c1-12(2)14-7-8-27(4,16-9-13(3)5-6-15(14)16)38-26-24(34)22(32)20(30)18(37-26)11-35-25-23(33)21(31)19(29)17(10-28)36-25/h5,12,14-26,28-34H,6-11H2,1-4H3/t14?,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27?/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@H](C1)C(CCC2C(C)C)(C)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
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