RY796

CAT: 0127-BUP20559Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20559Size:2 mg

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CAS Number

1643125-32-9

Synonyms

RY 796

Purity

=98%

Smiles

COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC

Chemical Information

SAFit1

CAS Number	1643125-32-9
PubChem CID	86277875
IUPAC Name	2-[3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
Molecular Formula	C42H53NO11
Molecular Weight	747.9
XLogP	8.2
Topological Polar Surface Area	139
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	18
Heavy Atom Count	54
Formal Charge	0
Complexity	1150

SMILES

COC1=C(C=C(C=C1)CC[C@H](C2=CC(=CC=C2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)C5=CC(=C(C(=C5)OC)OC)OC)OC

InChI

InChI=1S/C42H53NO11/c1-48-34-20-18-27(22-35(34)49-2)17-19-33(29-14-11-15-31(23-29)53-26-38(44)45)54-42(47)32-16-9-10-21-43(32)41(46)39(28-12-7-6-8-13-28)30-24-36(50-3)40(52-5)37(25-30)51-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,44,45)/t32-,33+,39-/m0/s1

InChIKey

OEQZPFWOEOOISR-AKTKKGGCSA-N

Chemical Structure

2D Structure

CAS: 1643125-32-9

CID: 86277875

Formula: C42H53NO11

MW: 747.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	747.9
XLogP3	8.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	18
Exact Mass	747.36186151
Monoisotopic Mass	747.36186151
Topological Polar Surface Area	139 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1150
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T16815	RY796

RY796

Chemical Information

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