Home Other Building Blocks DigitoXin, USP

DigitoXin, USP

CAS No.:
71-63-6
Catalog Number:
AG003PIK
Molecular Formula:
C41H64O13
Molecular Weight:
764.9391
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$140
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Product Description
Catalog Number:
AG003PIK
Chemical Name:
DigitoXin, USP
CAS Number:
71-63-6
Molecular Formula:
C41H64O13
Molecular Weight:
764.9391
MDL Number:
MFCD00003686
IUPAC Name:
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
InChI:
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChI Key:
WDJUZGPOPHTGOT-XUDUSOBPSA-N
SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
EC Number:
200-760-5
UNII:
E90NZP2L9U
Properties
Complexity:
1410  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
20  
Defined Bond Stereocenter Count:
0
Exact Mass:
764.435g/mol
Formal Charge:
0
Heavy Atom Count:
54  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
764.95g/mol
Monoisotopic Mass:
764.435g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
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Properties