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Esculin for biochemistry

CAT: 1288-1359 Kg005Size: 5 KgDry Ice: NoHazardous: No
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CAT#:1288-1359 Kg005Size:5 Kg
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CAS Number
66778-17-4

Chemical Information

Esculin sesquihydrate
CAS Number66778-17-4
PubChem CID131675424
IUPAC Namebis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
Molecular FormulaC30H38O21
Molecular Weight734.6
Topological Polar Surface Area295
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count21
Rotatable Bond Count6
Heavy Atom Count51
Formal Charge0
Complexity495
SMILES
C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O.O.O
InChI
InChI=1S/2C15H16O9.3H2O/c2*16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;;;/h2*1-4,10,12-17,19-21H,5H2;3*1H2/t2*10-,12-,13+,14-,15-;;;/m11.../s1
InChIKey
LGMHQDJZWHRZPO-HPPUHPNBSA-N
Chemical Structure
2D Structure
2D structure of Esculin sesquihydrate
CAS: 66778-17-4
CID: 131675424
Formula: C30H38O21
MW: 734.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.6
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count21
Rotatable Bond Count6
Exact Mass734.19055822
Monoisotopic Mass734.19055822
Topological Polar Surface Area295 Ų
Heavy Atom Count51
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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