Limonin

CAT: 0926-FL09973-03Size: 2000 mgDry Ice: NoHazardous: No

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CAT#:0926-FL09973-03Size:2000 mg

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CAS Number

1180-71-8

Synonyms

Di-delta-lactone limonoic acid; Evodin

MDL Number

MFCD00075922

Smiles

C[C@@]12CC[C@H]3[C@] ([C@@]14[C@H] (O4) C (=O) O[C@H]2C5=COC=C5) (C (=O) C[C@@H]6[C@@]37COC (=O) C[C@@H]7OC6 (C) C) C

Molecular Formula

C26H30O8

Molecular Weight

470.51 g/mol

Controlled

Chemical Information

Limonin

Limonin is a member of furans, a lactone, an epoxide, a limonoid, an organic heterohexacyclic compound and a hexacyclic triterpenoid. It has a role as a metabolite, a volatile oil component and an inhibitor.

CAS Number	1180-71-8
PubChem CID	179651
IUPAC Name	(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
Molecular Formula	C26H30O8
Molecular Weight	470.5
XLogP	1.8
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Heavy Atom Count	34
Formal Charge	0
Complexity	1010

SMILES

C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C

InChI

InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

InChIKey

KBDSLGBFQAGHBE-MSGMIQHVSA-N

Chemical Structure

2D Structure

CAS: 1180-71-8

CID: 179651

Formula: C26H30O8

MW: 470.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	470.5
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Exact Mass	470.19406791
Monoisotopic Mass	470.19406791
Topological Polar Surface Area	105 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
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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L050-5MG	Limonin

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