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| CAS No.: | 11027-63-7 |
|---|---|
| Name: | Agnuside |
| Molecular Structure: | |
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| Formula: | C22H26O11 |
| Molecular Weight: | 466.442 |
| Synonyms: | Agnuside(6CI,7CI,8CI);b-D-Glucopyranoside,1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl,(1a,4aa,5a,7aa)-;(-)-Buddlejoside A;Chasteberry Oil;Buddlejoside A;[(1R,2S,6S,7S)-7-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,8-dien-9-yl]methyl 4-hydroxybenzoate; |
| Density: | 1.59 g/cm3 |
| Melting Point: | 134-136oC |
| Boiling Point: | 785.5 °C at 760 mmHg |
| Flash Point: | 273.5 °C |
| Appearance: | Light yellow liquid |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 175.37000 |
| LogP: | -1.23120 |
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Chemistry
IUPAC Name: [(1S,4aR,5S,7aS)-5-Hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Following is the structure of Agnuside (CAS NO.11027-63-7):
Empirical Formula: C22H26O11
Molecular Weight: 466.4352
Index of Refraction: 1.68
Molar Refractivity: 110.39 cm3
Molar Volume: 291.8 cm3
Polarizability: 43.76 10-24cm3
Surface Tension: 88.8 dyne/cm
Density: 1.59 g/cm3
Flash Point: 273.5 °C
Enthalpy of Vaporization: 119.86 kJ/mol
Boiling Point: 785.5 °C at 760 mmHg
Vapour Pressure: 5.4E-26 mmHg at 25 °C
Product Categories of Agnuside (CAS NO.11027-63-7): Aromatic Phenols
Canonical SMILES: C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
InChIKey: GLACGTLACKLUJX-QNAXTHAFSA-N
Specification
Agnuside , its cas register number 11027-63-7. It also can be called Chasteberry Oil ; [(1R,2S,6S,7S)-7-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,8-dien-9-yl]methyl 4-hydroxybenzoate ; b-D-Glucopyranoside,(1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl .