Icariside E5

CAT: 0926-BFA17679-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BFA17679-01Size:1 mg

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CAS Number

126176-79-2

MDL Number

MFCD17214940

Smiles

COC1=CC (=CC (=C1OC2C (C (C (C (O2) CO) O) O) O) C (CC3=CC (=C (C=C3) O) OC) CO) C=CCO

Molecular Formula

C26H34O11

Molecular Weight

522.5 g/mol

Controlled

Chemical Information

Icariside E5

Icariside E5 is a glycoside and a stilbenoid.

CAS Number	126176-79-2
PubChem CID	91884923
IUPAC Name	(2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula	C26H34O11
Molecular Weight	522.5
XLogP	0.4
Topological Polar Surface Area	179
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Heavy Atom Count	37
Formal Charge	0
Complexity	693

SMILES

COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/CO

InChI

InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1

InChIKey

UFFRBCKYXMEITK-RUBGFCLFSA-N

Chemical Structure

2D Structure

CAS: 126176-79-2

CID: 91884923

Formula: C26H34O11

MW: 522.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	522.5
XLogP3	0.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	522.21011190
Monoisotopic Mass	522.21011190
Topological Polar Surface Area	179 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	693
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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