11β,13-Dihydrolactucopicrin

CAT: 0127-BUP23872-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP23872-01Size:1 mg

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CAS Number

125519-47-3

Purity

≥95%

Smiles

C (O) C=1[C@@]2 ([C@@]3 ([C@@] ([C@@H] (OC (CC4=CC=C (O) C=C4) =O) CC (C) =C2C (=O) C1) ([C@H] (C) C (=O) O3) [H]) [H]) [H]

Chemical Information

11beta,13-Dihydrolactucopicrin

11beta,13-dihydrolactucopicrin is a sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, a member of phenols, a cyclic terpene ketone, a sesquiterpene lactone, an azulenofuran and an enone. It is functionally related to a 4-hydroxyphenylacetic acid and a lactucin.

CAS Number	125519-47-3
PubChem CID	14565842
IUPAC Name	[(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
Molecular Formula	C23H24O7
Molecular Weight	412.4
XLogP	1.2
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	802

SMILES

C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O

InChI

InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1

InChIKey

ICJJPTZLMALYBH-ZUQDHHQASA-N

Chemical Structure

2D Structure

CAS: 125519-47-3

CID: 14565842

Formula: C23H24O7

MW: 412.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	412.4
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	412.15220310
Monoisotopic Mass	412.15220310
Topological Polar Surface Area	110 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	802
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

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Alternative Products

Catalog	Name
GTR19266031-01	11β,13-Dihydrolactucopicrin
HY-N9987-01	11β,13-Dihydrolactucin
HY-129724	α-MSH (11-13)
TN2579	11,13-Dihydroivalin
MBS5801926	11,13-Dihydrolactucin
MDA44173-01	11 (13) -Dehydroivaxillin
HY-N1012	(-) -11,13-Dehydroeriolin
MBS5783060	Msh (11-13)
TB00019	11(13)-Dehydroivaxillin
sc-742	RXRβ (11-13)

11β,13-Dihydrolactucopicrin

Chemical Information

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