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Gracillin

CAS No.:
19083-00-2
Catalog Number:
AG002EUU
Molecular Formula:
C45H72O17
Molecular Weight:
885.0430
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$91
- +
5mg
98%
1 week
United States
$210
- +
10mg
98%
1 week
United States
$335
- +
25mg
98%
1 week
United States
$529
- +
Product Description
Catalog Number:
AG002EUU
Chemical Name:
Gracillin
CAS Number:
19083-00-2
Molecular Formula:
C45H72O17
Molecular Weight:
885.0430
MDL Number:
MFCD28978176
IUPAC Name:
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
InChI:
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChI Key:
YQEMAEKYNNOCBY-IEMDQPGHSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
1620  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
26  
Defined Bond Stereocenter Count:
0
Exact Mass:
884.477g/mol
Formal Charge:
0
Heavy Atom Count:
62  
Hydrogen Bond Acceptor Count:
17  
Hydrogen Bond Donor Count:
9  
Isotope Atom Count:
0
Molecular Weight:
885.054g/mol
Monoisotopic Mass:
884.477g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
256A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
Synthesis and cytotoxicities of icogenin analogues with disaccharide residues. Bioorganic & medicinal chemistry letters 20090515
Selective modulation of P-glycoprotein activity by steroidal saponines from Paris polyphylla. Fitoterapia 20090101
The cytotoxicity of methyl protoneogracillin (NSC-698793) and gracillin (NSC-698787), two steroidal saponins from the rhizomes of Dioscorea collettii var. hypoglauca, against human cancer cells in vitro. Phytotherapy research : PTR 20030601
The synthesis of gracillin and dioscin: two typical representatives of spirostanol glycosides. Carbohydrate research 20030404
Properties