Home Carboxys (2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

(2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

CAS No.:
7659-95-2
Catalog Number:
AG0034IO
Molecular Formula:
C24H26N2O13
Molecular Weight:
550.4688
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
1 week
United States
$60
- +
25g
1 week
United States
$110
- +
100g
1 week
United States
$248
- +
Product Description
Catalog Number:
AG0034IO
Chemical Name:
(2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
CAS Number:
7659-95-2
Molecular Formula:
C24H26N2O13
Molecular Weight:
550.4688
MDL Number:
MFCD00060076
IUPAC Name:
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
InChI:
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
InChI Key:
DHHFDKNIEVKVKS-FMOSSLLZSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)C=CC2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
EC Number:
231-628-5
Properties
Complexity:
1070  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
1  
Exact Mass:
550.143g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
8  
Isotope Atom Count:
0
Molecular Weight:
550.473g/mol
Monoisotopic Mass:
550.143g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
249A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9  
Literature
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Properties