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P11

CAT: 0013-GTR19199832-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199832-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PAFAH1b2
CAS Number
942285-55-4
Field of Research
Metabolism Research
Smiles
S (=O) (=O) (N1[C@H] (C (C (O) =O) =CC[C@H]1C2=CC=C (C) C=C2) C3=CC=C (C (C) (C) C) C=C3) C4=CC=C (C) C=C4
Molecular Formula
C30H33NO4S
Molecular Weight
503.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CAS Number942285-55-4
PubChem CID16656440
IUPAC Name(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
Molecular FormulaC30H33NO4S
Molecular Weight503.7
XLogP6.6
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity890
SMILES
CC1=CC=C(C=C1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C(C)(C)C)C(=O)O
InChI
InChI=1S/C30H33NO4S/c1-20-6-10-22(11-7-20)27-19-18-26(29(32)33)28(23-12-14-24(15-13-23)30(3,4)5)31(27)36(34,35)25-16-8-21(2)9-17-25/h6-18,27-28H,19H2,1-5H3,(H,32,33)/t27-,28-/m0/s1
InChIKey
KUBDPRSHRVANQQ-NSOVKSMOSA-N
Chemical Structure
2D Structure
2D structure of (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CAS: 942285-55-4
CID: 16656440
Formula: C30H33NO4S
MW: 503.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.7
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass503.21302971
Monoisotopic Mass503.21302971
Topological Polar Surface Area83.1 Ų
Heavy Atom Count36
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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