Rebaudioside A[莱鲍迪甙A]

58543-16-1

CAS Name

Rebaudioside A

Molecular Formula

C₄₄H₇₀O₂₃

Molecular Mass

967.01

Compound Properties

• Melting Point (1)

  212 °C

Source(s)

• (1) Kaneeda, Atsushi; JP52110871, A, 1977, CAplus

Other Names and Identifiers

InChI

InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1

InChIKey

InChIKey=HELXLJCILKEWJH-NCGAPWICSA-N

SMILES

C[C@]12[C@]3([C@]4(C[C@](O[C@H]5[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H](CO)O5)(C(=C)C4)CC3)CC[C@@]1([C@@](C(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)=O)(C)CCC2)[H])[H]

Canonical SMILES

O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)CCCC3(C)C2CCC45CC(=C)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC8OC(CO)C(O)C(O)C8O)(CCC43)C5

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

60129-62-6, 64859-60-5, 65455-42-7