(-) -Blebbistatin

CAT: 0127-OR1023732-04Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1023732-04Size:1 g

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CAS Number

856925-71-8

Synonyms

(3aS) -3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

Purity

98%

Smiles

CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O

Chemical Information

(S)-blebbistatin

(S)-blebbistatin is the (S)-enantiomer of blebbistatin. It is a tertiary alpha-hydroxy ketone and a blebbistatin.

CAS Number	856925-71-8
PubChem CID	5287792
IUPAC Name	(3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Molecular Formula	C18H16N2O2
Molecular Weight	292.3
XLogP	2.4
Topological Polar Surface Area	52.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	497

SMILES

CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)O

InChI

InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

InChIKey

LZAXPYOBKSJSEX-GOSISDBHSA-N

Chemical Structure

2D Structure

CAS: 856925-71-8

CID: 5287792

Formula: C18H16N2O2

MW: 292.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.3
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	292.121177757
Monoisotopic Mass	292.121177757
Topological Polar Surface Area	52.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes