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161161-67-7 | 2,6-Octanedione, 1-[(3R,4aS,5R,6S)-5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)-, (4S)-
CAS No: 161161-67-7 Catalog No: AG001S8C MDL No:
Product Description
Catalog Number:
AG001S8C
Chemical Name:
2,6-Octanedione, 1-[(3R,4aS,5R,6S)-5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)-, (4S)-
CAS Number:
161161-67-7
Molecular Formula:
C30H38O13
Molecular Weight:
606.6149
IUPAC Name:
(4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione
InChI:
InChI=1S/C30H38O13/c1-2-21-22-12-20(11-19(35)10-18(34)9-17(33)8-5-15-3-6-16(32)7-4-15)41-28(39)23(22)14-40-29(21)43-30-27(38)26(37)25(36)24(13-31)42-30/h2-4,6-7,14,18,20-22,24-27,29-32,34,36-38H,1,5,8-13H2/t18-,20?,21+,22-,24+,25+,26+,27+,29-,30-/m0/s1
InChI Key:
NRVMYJKCFMJRML-LACQVYASSA-N
SMILES:
C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](CC(=O)C[C@H](CC(=O)CCc1ccc(cc1)O)O)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
606.231g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
606.621g/mol
Monoisotopic Mass:
606.231g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
210A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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