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Sodium Abietate

CAT: 0024-sc-296388ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-296388ASize:25 g
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CAS Number
14351-66-7

Chemical Information

Sodium abietate
CAS Number14351-66-7
PubChem CID23678979
IUPAC Namesodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Molecular FormulaC20H29NaO2
Molecular Weight324.4
Topological Polar Surface Area40.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity548
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)[O-])C.[Na+]
InChI
InChI=1S/C20H30O2.Na/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;+1/p-1/t16-,17+,19+,20+;/m0./s1
InChIKey
ITCAUAYQCALGGV-XTICBAGASA-M
Chemical Structure
2D Structure
2D structure of Sodium abietate
CAS: 14351-66-7
CID: 23678979
Formula: C20H29NaO2
MW: 324.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass324.20652445
Monoisotopic Mass324.20652445
Topological Polar Surface Area40.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
PAA35166-01Sodium Abietate
M09920Methyl abietate
OR1077965Ethyl Abietate
T18685Tributyltin abietate
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RM-T081600-01Thiopental Sodium And Sodium Carbonate
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