Didemethylsimmondsin

CAT: 0013-GTR19277716-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19277716-02Size:50 mg

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Description

Didemethylsimmondsin is a natural product that can be used in life science research.

CAS Number

135074-86-1

Smiles

O ([C@H]1/C (=C\C#N) /[C@H] (O) [C@@H] (O) [C@@H] (O) C1) [C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O

Molecular Formula

C14H21NO9

Molecular Weight

347.32

Notes

For research use only.

Chemical Information

Dide-O-methylsimmondsin

Dide-O-methylsimmondsin is a glycoside.

CAS Number	135074-86-1
PubChem CID	5375020
IUPAC Name	(2E)-2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Molecular Formula	C14H21NO9
Molecular Weight	347.32
XLogP	-4.3
Topological Polar Surface Area	184
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	518

SMILES

C1C(C(C(/C(=C\C#N)/C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O

InChI

InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-

InChIKey

MRQYIJOEUFLPMV-KTAJNNJTSA-N

Chemical Structure

2D Structure

CAS: 135074-86-1

CID: 5375020

Formula: C14H21NO9

MW: 347.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	347.32
XLogP3	-4.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	347.12163125
Monoisotopic Mass	347.12163125
Topological Polar Surface Area	184 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	518
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes