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PCA50941

CAT: 0013-GTR19204252-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204252-01Size:25 mg
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Description
PCA50941
CAS Number
136941-85-0
Smiles
C (OCC1CCCCO1) (=O) C=2C (C (C (OCCN3S (=O) (=O) C=4C (C3=O) =CC=CC4) =O) =C (C) NC2C) C5=CC (N (=O) =O) =CC=C5
Molecular Formula
C30H31N3O10S
Molecular Weight
625.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pca 50941

a 1,4-dihydropyridine derivative containing a 1,2-benzisothiazole-3-one-1,1-dioxide group; structure given in first source

CAS Number136941-85-0
PubChem CID3081827
IUPAC Name5-O-(oxan-2-ylmethyl) 3-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC30H31N3O10S
Molecular Weight625.6
XLogP3.5
Topological Polar Surface Area183
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1330
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2CCCCO2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN4C(=O)C5=CC=CC=C5S4(=O)=O
InChI
InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3
InChIKey
SOOCCEZHZUEQKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pca 50941
CAS: 136941-85-0
CID: 3081827
Formula: C30H31N3O10S
MW: 625.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight625.6
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass625.17301537
Monoisotopic Mass625.17301537
Topological Polar Surface Area183 Ų
Heavy Atom Count44
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
LFA94185PCA50941

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