Esculentoside A

CAT: 0013-GTR19170706-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19170706-04Size:25 mg

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Description

Esculentoside A

CAS Number

65497-07-6

Product Name Alternative

Esculentoside A, Inhibitor, inhibit, NFκB, NF-κB, Nuclear factor-kappaB, Nuclear factor-κB, NF-kB, NFkB, Cyclooxygenase, COX

Field of Research

Immunology & Inflammation, Neuroscience, Signal Transduction

Purity

98.00% (May vary between batches)

Solubility

DMSO:60 mg/mL (72.55 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (2.42 mM)

Smiles

COC (=O) [C@@]1 (C) CC[C@@]2 (CC[C@]3 (C) C (=CC[C@@H]4[C@@]5 (C) C[C@H] (O) [C@H] (O[C@@H]6OC[C@@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@H] (O) [C@H]6O) [C@@] (C) (CO) [C@@H]5CC[C@@]34C) [C@@H]2C1) C (O) =O

Molecular Formula

C42H66O16

Molecular Weight

826.96

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Esculentoside A

esculentoside A has been reported in Phytolacca acinosa, Phytolacca americana, and other organisms with data available.

CAS Number	65497-07-6
PubChem CID	11657924
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Formula	C42H66O16
Molecular Weight	827.0
XLogP	0.8
Topological Polar Surface Area	262
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	9
Heavy Atom Count	58
Formal Charge	0
Complexity	1610

SMILES

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

InChI

InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

InChIKey

ZMXKPCHQLHYTHY-OWRBLJEPSA-N

Chemical Structure

2D Structure

CAS: 65497-07-6

CID: 11657924

Formula: C42H66O16

MW: 827.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	827.0
XLogP3	0.8
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	9
Exact Mass	826.43508601
Monoisotopic Mass	826.43508601
Topological Polar Surface Area	262 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1610
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
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
OE33280-01	Esculentoside A
TN4014	Esculentoside B
T123975	Esculentoside D
T125726	Esculentoside S
300243	Esculentoside C
HY-N0632R	Esculentoside A (Standard)
MBS5789964	Esculentoside E

Esculentoside A

Chemical Information

Alternative Products

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