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Ecabet Sodium Hydrate

CAT: 0127-OR1030357-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1030357-01Size:5 g
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CAS Number
219773-47-4
Synonyms
Sodium; (4bS,8R,8aR) -8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate; pentahydrate
Purity
98%
Smiles
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)[O-].O.O.O.O.O.[Na+]

Chemical Information

Ecabet sodium pentahydrate
CAS Number219773-47-4
PubChem CID24892838
IUPAC Namesodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
Molecular FormulaC20H37NaO10S
Molecular Weight492.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity672
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)[O-].O.O.O.O.O.[Na+]
InChI
InChI=1S/C20H28O5S.Na.5H2O/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;;;;;;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);;5*1H2/q;+1;;;;;/p-1/t17-,19-,20-;;;;;;/m1....../s1
InChIKey
OWUMMAIYWPECON-HITVYADUSA-M
Chemical Structure
2D Structure
2D structure of Ecabet sodium pentahydrate
CAS: 219773-47-4
CID: 24892838
Formula: C20H37NaO10S
MW: 492.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass492.20051283
Monoisotopic Mass492.20051283
Topological Polar Surface Area108 Ų
Heavy Atom Count32
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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