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Chemical structure of Officinalisnin-II

GC76286

Officinalisnin-II

Also known as 2-[4-[6-hydroxy-16-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Officinalisnin-II is a natural saponin found in the roots of Asparagus filicinus

ChemicalCAS57944-19-1MW1053.19FormulaC50H84O23
CAS number
57944-19-1
Molecular weight
1053.19
Formula
C50H84O23
Solubility
DMSO： 25 mg/mL (23·74 mM; Need ultrasonic)
InChIKey
TUDCHFPLNJLAIG-UHFFFAOYSA-N
Catalogue number
GC76286
Brand
GLPBIO
Computed properties PubChem CID 181164 · XLogP -1.4 · TPSA 366 Ų · H-bond donors 14
XLogP
-1.4
TPSA
366 Ų
H-bond donors
14
H-bond acceptors
23
Rotatable bonds
15
Heavy atoms
73

SMILES CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O

Computed descriptors from PubChem (CID 181164), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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