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Ecabet sodium 5mg

CAT: 0628-A14028-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A14028-5Size:5 mg
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CAS Number
86408-72-2

Chemical Information

Ecabet sodium
CAS Number86408-72-2
PubChem CID23663982
IUPAC Namesodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
Molecular FormulaC20H27NaO5S
Molecular Weight402.5
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count27
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-].[Na+]
InChI
InChI=1S/C20H28O5S.Na/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);/q;+1/p-1/t17-,19-,20-;/m1./s1
InChIKey
RCVIHORGZULVTN-YGJXXQMASA-M
Chemical Structure
2D Structure
2D structure of Ecabet sodium
CAS: 86408-72-2
CID: 23663982
Formula: C20H27NaO5S
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass402.14768941
Monoisotopic Mass402.14768941
Topological Polar Surface Area103 Ų
Heavy Atom Count27
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 Count2
Compound Is CanonicalizedYes

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