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TAK-875 Hemihydrate

CAT: 0013-GTR19200694-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200694-01Size:1 mg
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Description
TAK-875 Hemihydrate
CAS Number
1374598-80-7
Field of Research
Epigenetics & Chromatin, Metabolism Research, Pharmacology & Drug Discovery
Purity
99.90% (May vary between batches)
Smiles
O.CC1=CC (OCCCS (C) (=O) =O) =CC (C) =C1C1=CC=CC (COC2=CC=C3[C@H] (CC (O) =O) COC3=C2) =C1.CC1=CC (OCCCS (C) (=O) =O) =CC (C) =C1C1=CC=CC (COC2=CC=C3[C@H] (CC (O) =O) COC3=C2) =C1
Molecular Formula
C29H32O7S·1/2H2O
Molecular Weight
533.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Fasiglifam hemihydrate
CAS Number1374598-80-7
PubChem CID57339446
IUPAC Namebis(2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid);hydrate
Molecular FormulaC58H66O15S2
Molecular Weight1067.3
Topological Polar Surface Area216
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count75
Formal Charge0
Complexity828
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C.CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C.O
InChI
InChI=1S/2C29H32O7S.H2O/c2*1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24;/h2*4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31);1H2/t2*23-;/m11./s1
InChIKey
OJXYMYYDAVXPIK-IWKNALKQSA-N
Chemical Structure
2D Structure
2D structure of Fasiglifam hemihydrate
CAS: 1374598-80-7
CID: 57339446
Formula: C58H66O15S2
MW: 1067.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1067.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass1066.38431374
Monoisotopic Mass1066.38431374
Topological Polar Surface Area216 Ų
Heavy Atom Count75
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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