Avasimibe Sodium salt

CAT: 1596-AR-A07558-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A07558-02Size:25 Units

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CAS Number

166518-61-2

Molecular Formula

C29H42NO4S. Na

Molecular Weight

500.72 22.99

API Name

Avasimibe

Chemical Information

Avasimibe sodium

CAS Number	166518-61-2
PubChem CID	23705290
IUPAC Name	sodium [2,6-di(propan-2-yl)phenoxy]sulfonyl-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]azanide
Molecular Formula	C29H42NNaO4S
Molecular Weight	523.7
Topological Polar Surface Area	69.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Heavy Atom Count	36
Formal Charge	0
Complexity	741

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)[N-]C(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C.[Na+]

InChI

InChI=1S/C29H43NO4S.Na/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6;/h11-15,17-21H,16H2,1-10H3,(H,30,31);/q;+1/p-1

InChIKey

LENDCHCWVCXELL-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 166518-61-2

CID: 23705290

Formula: C29H42NNaO4S

MW: 523.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	523.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	523.27322428
Monoisotopic Mass	523.27322428
Topological Polar Surface Area	69.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	741
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	2
Compound Is Canonicalized	Yes

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Avasimibe Sodium salt

Chemical Information

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