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1253421-94-1 | Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-, (3β,5β)-
CAS No: 1253421-94-1 Catalog No: AG000NIM MDL No:
Product Description
Catalog Number:
AG000NIM
Chemical Name:
Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-, (3β,5β)-
CAS Number:
1253421-94-1
IUPAC Name:
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
InChI:
InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1
InChI Key:
KWBPKUMWVXUSCA-LGEKFDLWSA-N
Properties
Complexity:
1280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
17
Defined Bond Stereocenter Count:
0
Exact Mass:
696.372g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
696.831g/mol
Monoisotopic Mass:
696.372g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
194A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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