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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C20H29O2.Mg
Molecular Weight 627.1911
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Magnesium abietate

SMILES

[Mg++].[H][C@]12CCC(=CC1=CC[C@@]3([H])[C@@](C)(CCC[C@]23C)C([O-])=O)C(C)C.[H][C@]45CCC(=CC4=CC[C@@]6([H])[C@@](C)(CCC[C@]56C)C([O-])=O)C(C)C

InChI

InChIKey=RVVVYWVQSZTDIK-JHZYRPMRSA-L
InChI=1S/2C20H30O2.Mg/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17+,19+,20+;/m00./s1

HIDE SMILES / InChI

Molecular Formula C20H29O2
Molecular Weight 301.4431
Charge -1
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity ( - )

Molecular Formula Mg
Molecular Weight 24.305
Charge 2
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
VND7CN6K8Z
Record Status Validated (UNII)
Record Version