Cynaropicrin 10mM * 1mL in DMSO

CAT: 0628-A16915-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No

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CAT#:0628-A16915-10mM-DSize:10 mM x 1mL in DMSO

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CAS Number

35730-78-0

Chemical Information

Cynaropicrin

Cynaropicrin is a sesquiterpene lactone.

CAS Number	35730-78-0
PubChem CID	119093
IUPAC Name	[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Molecular Formula	C19H22O6
Molecular Weight	346.4
XLogP	0.6
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	690

SMILES

C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

InChI

InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

InChIKey

KHSCYOFDKADJDJ-NQLMQOPMSA-N

Chemical Structure

2D Structure

CAS: 35730-78-0

CID: 119093

Formula: C19H22O6

MW: 346.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.4
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	346.14163842
Monoisotopic Mass	346.14163842
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	690
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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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