Neohesperidin

CAT: 0127-BUP17046-01Size: 50 mgDry Ice: NoHazardous: No

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CAS Number

13241-33-3

Synonyms

NSC 31048, Hesperetin 7-O-neohesperidoside

Purity

=95%

Smiles

O=C1C=2C(O[C@@H](C1)C3=CC(O)=C(OC)C=C3)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC2O

Chemical Information

Neohesperidin

Neohesperidin is a flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as an antineoplastic agent and a plant metabolite. It is a member of 4'-methoxyflavanones, a neohesperidoside, a monomethoxyflavanone, a dihydroxyflavanone, a member of 3'-hydroxyflavanones, a disaccharide derivative and a flavanone glycoside. It is functionally related to a hesperetin.

CAS Number	13241-33-3
PubChem CID	442439
IUPAC Name	(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Molecular Formula	C28H34O15
Molecular Weight	610.6
XLogP	-0.5
Topological Polar Surface Area	234
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Heavy Atom Count	43
Formal Charge	0
Complexity	940

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChIKey

ARGKVCXINMKCAZ-UZRWAPQLSA-N

Chemical Structure

2D Structure

CAS: 13241-33-3

CID: 442439

Formula: C28H34O15

MW: 610.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	610.6
XLogP3	-0.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	610.18977037
Monoisotopic Mass	610.18977037
Topological Polar Surface Area	234 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	940
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
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
460651-01	Neohesperidin

Neohesperidin

Chemical Information

Alternative Products

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