LE 135

CAT: 0607-B6928-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-B6928-10Size:10 mg

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Description

RARβ antagonist

CAS Number

155877-83-1

Product Name Alternative

4-(5,7,7,10,10-pentamethyl-7,8,9,10-tetrahydro-5H-benzo[e]naphtho[2,3-b][1,4]diazepin-13-yl)benzoic acid

Field of Research

Others RARs

Purity

0.98

Form

A crystalline solid

Solubility

Soluble in DMSO

Smiles

OC(C1=CC=C(C=C1)C2=NC3=C(C=C4C(C)(C)CCC(C)(C)C4=C3)N(C)C5=CC=CC=C52)=O

Molecular Formula

C29H30N2O2

Molecular Weight

438.56

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

LE 135

4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid is a dibenzodiazepine.

CAS Number	155877-83-1
PubChem CID	10410894
IUPAC Name	4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid
Molecular Formula	C29H30N2O2
Molecular Weight	438.6
XLogP	7.4
Topological Polar Surface Area	52.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	33
Formal Charge	0
Complexity	778

SMILES

CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C

InChI

InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)

InChIKey

YZZAIQOVMHVWBS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 155877-83-1

CID: 10410894

Formula: C29H30N2O2

MW: 438.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	438.6
XLogP3	7.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	438.230728204
Monoisotopic Mass	438.230728204
Topological Polar Surface Area	52.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	778
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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LE 135

Chemical Information

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