Dimethylamino Parthenolide

CAT: 0127-BID1022-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BID1022-01Size:25 mg

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CAS Number

791595-09-0

Synonyms

DMAPT

MDL Number

MFCD32062837

Smiles

CN(C)C[C@@H]1C2CC\C(=C\CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O)\C

Additionnal Information

(3R,3aS,9aR,10aR,10bS, E) -3- ((dimethylamino) methyl) -6,9a-dimethyl-3a,4,5,8,9,9a,10a,10b-octahydrooxir

Notes

DMAPT is water soluble semi-synthetic derivate of Parthenolide.

Chemical Information

CID 166603844

CAS Number	791595-09-0
PubChem CID	166603844
IUPAC Name	(1S,2R,4R,7Z,11S,12R)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
Molecular Formula	C17H27NO3
Molecular Weight	293.4
XLogP	1.9
Topological Polar Surface Area	42.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	459

SMILES

C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)C

InChI

InChI=1S/C17H27NO3/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14/h6,12-15H,5,7-10H2,1-4H3/b11-6-/t12-,13-,14-,15+,17+/m0/s1

InChIKey

UJNSFDHVIBGEJZ-WCOQXKCFSA-N

Chemical Structure

2D Structure

CAS: 791595-09-0

CID: 166603844

Formula: C17H27NO3

MW: 293.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	293.4
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	293.19909372
Monoisotopic Mass	293.19909372
Topological Polar Surface Area	42.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP15119-01	Parthenolide
BIP0110-01	Parthenolide
OR1077388	(Dimethylamino) acetonitrile
OR1008319-01	(Dimethylamino) Acetone
PC109045-01	Tris (Dimethylamino) ((Tris (Dimethylamino) Phosphoranylidene) Amino) Phosphonium Tetrafluoroborate
OR1098548-01	2- (dimethylamino) isonicotinaldehyde
OR1039493-01	Ethyl3- (dimethylamino) butanoate
BUP19526	4- (Dimethylamino) phenol
OR917462-01	4- (Dimethylamino) phenol
OR400567-01	3- (Dimethylamino) benzaldehyde

Catalog	Name
BD162719-01	Dimethylamino parthenolide
E1KS2341	Parthenolide ((-) -Parthenolide)
MBS385623-01	Parthenolide ((-)-Parthenolide)
MBS8506347-01	Parthenolide ( (-)-Parthenolide)
A10698-50	Parthenolide ((-) -Parthenolide) 50mg
N1315-S	Parthenolide
C08474-100mg	(-) -Parthenolide