Neochilenin

CAT: 0931-T81691-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T81691-01Size:5 mg

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CAS Number

22255-19-2

Bioactivity

Neochilenin (3-O-Methylquercetin 4'-O-glucoside) is a glycoside derivative of 3-O-methylquercetin that is extractable from the sub-family Cereoideae of the Cactaceae family. [1]

Smiles

O(C)C1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3

Molecular Formula

C22H22O12

Molecular Weight

478.4

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Neochilenin

CAS Number	22255-19-2
PubChem CID	44559783
IUPAC Name	5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxychromen-4-one
Molecular Formula	C22H22O12
Molecular Weight	478.4
XLogP	0.7
Topological Polar Surface Area	196
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Heavy Atom Count	34
Formal Charge	0
Complexity	773

SMILES

COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C22H22O12/c1-31-21-17(28)15-11(26)5-9(24)6-13(15)32-20(21)8-2-3-12(10(25)4-8)33-22-19(30)18(29)16(27)14(7-23)34-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1

InChIKey

PCBCGLHWIGZJQI-UKWZQOBBSA-N

Chemical Structure

2D Structure

CAS: 22255-19-2

CID: 44559783

Formula: C22H22O12

MW: 478.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.4
XLogP3	0.7
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	478.11112613
Monoisotopic Mass	478.11112613
Topological Polar Surface Area	196 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	773
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N11799	Neochilenin

Neochilenin

Chemical Information

Alternative Products

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