Cynanester A

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Description

Cynanester A is a active product that can be isolated from Cynanchum chinense R. Br.[1].

CAS Number

143502-52-7

UNSPSC

12352211

Target

Others

Type

Natural Products

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/cynanester-a.html

Smiles

CC1([C@H](CC[C@@]2([C@]3(CC[C@@]4([C@]5([C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)C)C(C)=C)[H])[H])[H])C)OC(CCCCC)=O)C

Molecular Formula

C36H60O2

Molecular Weight

524.86

References & Citations

[1]Y D Wu, et al. Isolation and identification of cynanester A from Cynanchum chinense R. Br. Yao Xue Xue Bao. 1991;26 (12) :918-22.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Cynanester A

Lup-20(29)-en-3-yl hexanoate has been reported in Cnidoscolus vitifolius with data available.

CAS Number	143502-52-7
PubChem CID	132563
IUPAC Name	[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexanoate
Molecular Formula	C36H60O2
Molecular Weight	524.9
XLogP	12.4
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	38
Formal Charge	0
Complexity	934

SMILES

CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C

InChI

InChI=1S/C36H60O2/c1-10-11-12-13-30(37)38-29-18-20-34(7)27(32(29,4)5)17-21-36(9)28(34)15-14-26-31-25(24(2)3)16-19-33(31,6)22-23-35(26,36)8/h25-29,31H,2,10-23H2,1,3-9H3/t25-,26+,27-,28+,29-,31+,33+,34-,35+,36+/m0/s1

InChIKey

RDMVPOZYOLCBLH-VQFBUESHSA-N

Chemical Structure

2D Structure

CAS: 143502-52-7

CID: 132563

Formula: C36H60O2

MW: 524.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	524.9
XLogP3	12.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	524.45933115
Monoisotopic Mass	524.45933115
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	934
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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
MBS5780772	Cynanester A

Cynanester A

Chemical Information

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