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morroniside

morroniside

CAS: 25406-64-8

Formula: C17H26O11

SMILES: [H][C@@]1(O[C@@H]2OC=C(C(=O)OC)[C@@]3([H])C[C@H](O)O[C@@H](C)[C@@]23[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

IUPAC: methyl (1S,4aS,6R,8S,8aS)-6-hydroxy-8-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate

InChI: InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9-,10+,11-,12+,13-,14+,16-,17+/m0/s1

Composition: C (50.24%), H (6.45%), O (43.31%)

Molar Mass: 406.384

Atom Count: 54

Heavy Atom Count: 28

Properties
Properties
Common Names morroniside
Aromatic Ring Count 0
Asymmetric Atom Count 10
Exact Mass 406.147511657
Formal Charge 0
FSP3 0.82
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 10
Hydrogen Bond Donor Count 5
InChIKey YTZSBJLNMIQROD-SFBCHFHNSA-N
Lipinski's Rule of Five 1
Molar Refractivity 88.68
Topological Polar Surface Area 164.37
Polarizability 36.64
Ring Count 3
Rotatable Bond Count 5

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