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1421852-79-0 | Thiourea, N-[(8α,9R)-6'-methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-
CAS No: 1421852-79-0 Catalog No: AG001HXG MDL No:
Product Description
Catalog Number:
AG001HXG
Chemical Name:
Thiourea, N-[(8α,9R)-6'-methoxycinchonan-9-yl]-N'-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-
CAS Number:
1421852-79-0
Molecular Formula:
C35H44N4O10S
Molecular Weight:
712.8097
IUPAC Name:
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioylamino]oxan-2-yl]methyl acetate
InChI:
InChI=1S/C35H44N4O10S/c1-7-22-16-39-13-11-23(22)14-28(39)30(25-10-12-36-27-9-8-24(44-6)15-26(25)27)37-35(50)38-34-33(48-21(5)43)32(47-20(4)42)31(46-19(3)41)29(49-34)17-45-18(2)40/h7-10,12,15,22-23,28-34H,1,11,13-14,16-17H2,2-6H3,(H2,37,38,50)/t22-,23-,28-,29+,30+,31+,32-,33+,34+/m0/s1
InChI Key:
MSUIGQCAMSHQNO-GWOFQAFOSA-N
SMILES:
COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)NC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
Properties
Complexity:
1270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
712.278g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
712.815g/mol
Monoisotopic Mass:
712.278g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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