Dimethylaminomicheliolide HCl

CAT: 0127-BUP01421-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01421-01Size:1 mg

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CAS Number

1403357-80-1

Purity

=98%

Smiles

C[C@]1(O)[C@@]2([C@@]3([C@]([C@H](CN(C)C)C(=O)O3)(CCC(C)=C2CC1)[H])[H])[H].Cl

Chemical Information

Dimethylaminomicheliolide HCl

CAS Number	1403357-80-1
PubChem CID	54589107
IUPAC Name	(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;hydrochloride
Molecular Formula	C17H28ClNO3
Molecular Weight	329.9
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	484

SMILES

CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)(C)O.Cl

InChI

InChI=1S/C17H27NO3.ClH/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20;/h12-15,20H,5-9H2,1-4H3;1H/t12-,13-,14-,15-,17+;/m0./s1

InChIKey

ZKHJWBSQJWCFMA-GMFVQMBMSA-N

Chemical Structure

2D Structure

CAS: 1403357-80-1

CID: 54589107

Formula: C17H28ClNO3

MW: 329.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	329.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	329.1757714
Monoisotopic Mass	329.1757714
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	484
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	2
Compound Is Canonicalized	Yes

Catalog	Name
M35324-01	Dimethylaminomicheliolide HCl