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Acetylshengmanol Arabinoside

CAT: 0013-GTR19168853-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168853-01Size:1 mg
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Description
Acetylcimigenol 3-O-alpha-L-arabinopyranoside is a natural small molecule isolated from Cimicifuga species. This compound is utilized in biochemical research for studying triterpene glycoside activities and has been investigated in vitro for its potential biological effects.
CAS Number
402513-88-6
Product Name Alternative
Inhibitor, inhibit, Acetylshengmanol Arabinoside, Acetylcimigenol 3-O-a-L-arabinopyran, Acetylcimigenol 3-O-alpha-L-arabinopyran, Acetylcimigenol 3-O-α-L-arabinopyran
Purity
99.25% (May vary between batches)
Solubility
DMSO:9 mg/mL (13.58 mM) ;10% DMSO+90% Corn Oil:0.5 mg/mL (0.75 mM)
Smiles
[H][C@]1 (OC1 (C) C) [C@@H] (C[C@@H] (C) [C@@]1 ([H]) C (=O) [C@H] (O) [C@@]2 (C) [C@]3 ([H]) CC[C@]4 ([H]) [C@]5 (C[C@@]35CC[C@]12C) CC[C@H] (O[C@]1 ([H]) OC[C@H] (O) [C@H] (O) [C@H]1O) C4 (C) C) OC (C) =O
Molecular Formula
C37H58O10
Molecular Weight
662.85
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

23-O-Acetylshengmanol-3-o-alpha-L-arabinoside

23-O-acetylshengmanol-3-O-α-L-arabinoside has been reported in Actaea cimicifuga and Actaea racemosa with data available.

CAS Number402513-88-6
PubChem CID10865257
IUPAC Name[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
Molecular FormulaC37H58O10
Molecular Weight662.8
XLogP4.2
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity1300
SMILES
C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O
InChI
InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
InChIKey
IHEJMZHKJYHVFF-NETQQFODSA-N
Chemical Structure
2D Structure
2D structure of 23-O-Acetylshengmanol-3-o-alpha-L-arabinoside
CAS: 402513-88-6
CID: 10865257
Formula: C37H58O10
MW: 662.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.8
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass662.40299804
Monoisotopic Mass662.40299804
Topological Polar Surface Area155 Ų
Heavy Atom Count47
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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