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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H29O8S.Na
Molecular Weight 452.494
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of SODIUM 9-DEHYDRO-17-HYDRO-ANDROGRAPHOLIDE-19-YL SULFATE

SMILES

[Na+].[H][C@]12CCC(C)=C(C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)COS([O-])(=O)=O

InChI

InChIKey=PVFDPMYXCZLHKY-MLLWLMKGSA-M
InChI=1S/C20H30O8S.Na/c1-12-4-7-16-19(2,14(12)6-5-13-15(21)10-27-18(13)23)9-8-17(22)20(16,3)11-28-29(24,25)26;/h5,15-17,21-22H,4,6-11H2,1-3H3,(H,24,25,26);/q;+1/p-1/b13-5+;/t15-,16+,17-,19+,20+;/m1./s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C20H29O8S
Molecular Weight 429.504
Charge -1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
Z5RVW4Z10Q
Record Status Validated (UNII)
Record Version