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chikusetsu saponin IVa

CAS No.:
51415-02-2
Catalog Number:
AG00DB89
Molecular Formula:
C42H66O14
Molecular Weight:
794.9650
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$307
- +
10mg
98%
1 week
United States
$423
- +
Product Description
Catalog Number:
AG00DB89
Chemical Name:
chikusetsu saponin IVa
CAS Number:
51415-02-2
Molecular Formula:
C42H66O14
Molecular Weight:
794.9650
MDL Number:
MFCD22125022
IUPAC Name:
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
InChI Key:
YOSRLTNUOCHBEA-SGVKAIFKSA-N
SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
UNII:
T3FU6ZPR5V
Properties
Complexity:
1560  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
18  
Defined Bond Stereocenter Count:
0
Exact Mass:
794.445g/mol
Formal Charge:
0
Heavy Atom Count:
56  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
8  
Isotope Atom Count:
0
Molecular Weight:
794.976g/mol
Monoisotopic Mass:
794.445g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
233A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3  
Literature
Title Journal
New triterpenoid saponins from fruits specimens of Panax japonicus collected in Kumamoto and Miyazaki prefectures (1). Chemical & pharmaceutical bulletin 20120101
Bioactive constituents from the roots of Panax japonicus var. major and development of a LC-MS/MS method for distinguishing between natural and artifactual compounds. Journal of natural products 20110425
Oleanane-type triterpenoids from Panax stipuleanatus and their anticancer activities. Bioorganic & medicinal chemistry letters 20101201
Cytotoxicity and inhibition of DNA topoisomerase I of polyhydroxylated triterpenoids and triterpenoid glycosides. Bioorganic & medicinal chemistry letters 20100501
[HPLC determination of chikusetsusaponin IVa in Rhizoma Panacis Majoris from different producing areas]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20100401
Evaluation of chikusetsusaponin IVa isolated from Alternanthera philoxeroides for its potency against viral replication. Planta medica 20090601
Simultaneous qualification and quantification of eight triterpenoids in radix achyranthis bidentatae by high-performance liquid chromatography with evaporative light scattering detection and mass spectrometric detection. Journal of separation science 20070401
[Isolation and identification of triterpenoids from root of Achyranthes bidentata in Henan]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20060801
Properties