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112761-66-7 | 3-(4-azido-3-iodophenyl)propionamide-4-(4,6-dideoxyglucosyl)digitoxigenin
CAS No: 112761-66-7 Catalog No: AG009L8H MDL No:
Product Description
Catalog Number:
AG009L8H
Chemical Name:
3-(4-azido-3-iodophenyl)propionamide-4-(4,6-dideoxyglucosyl)digitoxigenin
CAS Number:
112761-66-7
IUPAC Name:
3-(4-azido-3-iodophenyl)-N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]propanamide
InChI:
InChI=1S/C38H51IN4O8/c1-20-32(41-30(44)9-5-21-4-8-29(42-43-40)28(39)16-21)33(46)34(47)35(50-20)51-24-10-13-36(2)23(18-24)6-7-27-26(36)11-14-37(3)25(12-15-38(27,37)48)22-17-31(45)49-19-22/h4,8,16-17,20,23-27,32-35,46-48H,5-7,9-15,18-19H2,1-3H3,(H,41,44)/t20-,23-,24+,25-,26+,27-,32-,33+,34-,35+,36+,37-,38?/m1/s1
InChI Key:
HVHGGOOPLAXKON-JKJQPJGOSA-N
Properties
Complexity:
1430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
818.275g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
818.75g/mol
Monoisotopic Mass:
818.275g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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