Agnuside

Catalog	ACM11027637
CAS	11027-63-7
Structure
Synonyms	Vitex oil
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
Molecular Weight	466.4
Molecular Formula	C22H26O11
Canonical SMILES	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(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
InChI Key	GLACGTLACKLUJX-QNAXTHAFSA-N
Boiling Point	785.5±60.0 °C
Melting Point	146 °C
Purity	95%
Density	1.59±0.1 g/cm³
Exact Mass	466.14751164
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
Monoisotopic Mass	466.14751164
Physical State	Liquid
Storage Conditions	-20 °C
Topological Polar Surface Area	175 Ų