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Details

Stereochemistry ABSOLUTE
Molecular Formula C54H87O23.Na
Molecular Weight 1127.2445
Optical Activity UNSPECIFIED
Defined Stereocenters 29 / 29
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SODIUM PRIMULATE

SMILES

[Na+].[H][C@@]9(O[C@@H]1[C@@H](O)[C@@H](O[C@]2([H])O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@]1([H])O[C@H]4CC[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C7[C@]8([H])CC(C)(C)CC[C@]8(CO)[C@H](O)C[C@@]67C)C4(C)C)C([O-])=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O

InChI

InChIKey=DKLLYDDJUPDIPA-WLMJBNMISA-M
InChI=1S/C54H88O23.Na/c1-22-31(58)34(61)38(65)46(71-22)76-42-40(67)41(75-47-39(66)36(63)33(60)26(73-47)20-70-45-37(64)35(62)32(59)25(19-55)72-45)43(44(68)69)77-48(42)74-30-12-13-51(6)27(50(30,4)5)11-14-52(7)28(51)10-9-23-24-17-49(2,3)15-16-54(24,21-56)29(57)18-53(23,52)8;/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69);/q;+1/p-1/t22-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46-,47-,48+,51-,52+,53+,54+;/m0./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 C54H87O23
Molecular Weight 1104.2548
Charge -1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 29 / 29
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
Z6NG8L2M4T
Record Status Validated (UNII)
Record Version