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133310-09-5 | β-D-Glucopyranosiduronic acid, 2-[4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl
CAS No: 133310-09-5 Catalog No: AG0014LG MDL No:
Product Description
Catalog Number:
AG0014LG
Chemical Name:
β-D-Glucopyranosiduronic acid, 2-[4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1-piperazinyl]ethyl
CAS Number:
133310-09-5
Molecular Formula:
C28H34F3N3O7S
Molecular Weight:
613.6457
IUPAC Name:
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C28H34F3N3O7S/c29-28(30,31)17-6-7-21-19(16-17)34(18-4-1-2-5-20(18)42-21)9-3-8-32-10-12-33(13-11-32)14-15-40-27-24(37)22(35)23(36)25(41-27)26(38)39/h1-2,4-7,16,22-25,27,35-37H,3,8-15H2,(H,38,39)/t22-,23-,24+,25-,27+/m0/s1
InChI Key:
FPAXYGQWHAIDFV-GAYSTUHSSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](OCCN2CCN(CC2)CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
899
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
613.207g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
613.649g/mol
Monoisotopic Mass:
613.207g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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