Lobetyolin

CAT: 1596-AR-L07618-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-L07618-02Size:25 Units

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CAS Number

136085-37-5

Molecular Formula

C20H28O8

Molecular Weight

396.44

API Name

Lobetyolin

Chemical Information

(4E,12E)-1,7-Dihydroxytetradeca-4,12-diene-8,10-diyn-6-yl beta-D-glucopyranoside

Lobetyolin is an O-acyl carbohydrate.

CAS Number	136085-37-5
PubChem CID	53486204
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula	C20H28O8
Molecular Weight	396.4
XLogP	-0.6
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	28
Formal Charge	0
Complexity	646

SMILES

C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

InChI

InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1

InChIKey

MMMUDYVKKPDZHS-UPPVCQNNSA-N

Chemical Structure

2D Structure

CAS: 136085-37-5

CID: 53486204

Formula: C20H28O8

MW: 396.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	396.4
XLogP3	-0.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	396.17841785
Monoisotopic Mass	396.17841785
Topological Polar Surface Area	140 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	646
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
N2816-10	Lobetyolin
M39590	Lobetyolin A

Lobetyolin

Chemical Information

Alternative Products

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