Icariside E4

CAT: 0926-BFA25342-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-BFA25342-01Size:10 mg

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CAS Number

126253-42-7

Smiles

CC1C (C (C (C (O1) OC2=C (C=C (C=C2) C3C (C4=C (O3) C (=CC (=C4) CCCO) OC) CO) OC) O) O) O

Molecular Formula

C26H34O10

Molecular Weight

506.5 g/mol

Controlled

Chemical Information

Icariside E4

Icariside E4 is a member of benzofurans. It has a role as a metabolite.

CAS Number	126253-42-7
PubChem CID	21589939
IUPAC Name	(2S,3R,4R,5R,6S)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
Molecular Formula	C26H34O10
Molecular Weight	506.5
XLogP	0.8
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Heavy Atom Count	36
Formal Charge	0
Complexity	681

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@H]3[C@@H](C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O

InChI

InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1

InChIKey

FYWCDZKQBWSMDD-YGYBHAICSA-N

Chemical Structure

2D Structure

CAS: 126253-42-7

CID: 21589939

Formula: C26H34O10

MW: 506.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	506.5
XLogP3	0.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	506.21519728
Monoisotopic Mass	506.21519728
Topological Polar Surface Area	147 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	681
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-N1939-01	Icariside I
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MBS5787549	Icariside E4
GTR19183739-01	Icariside F2
GTR19256468-01	Icariside D1
TN4244	Icariside B1
MBS5760488	Icariside E5

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