CAS Registry Number®
34540-22-2
CAS Name
Madecassoside
Molecular Formula
C48H78O20
Molecular Mass
975.12
Compound Properties
-
Melting Point (1)
220-223 °C
Source(s)
- (1) Pinhas, Henri; Bulletin de la Societe Chimique de France, (1967), (6), 1888-90, CAplus
Other Names and Identifiers
InChI
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1
InChIKey
InChIKey=BNMGUJRJUUDLHW-HCZMHFOYSA-N
SMILES
C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]45[C@](C=6[C@@](C)(CC4)[C@@]7(C)[C@](CC6)([C@]8(C)[C@@]([C@H](O)C7)([C@@](CO)(C)[C@@H](O)[C@H](O)C8)[H])[H])([C@@H](C)[C@H](C)CC5)[H]
Canonical SMILES
O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8C(O)CC7(C)C6(C)CC4
Other Names for this Substance
- Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (2α,3β,4α,6β)-
- Madecassoside
- Asiaticoside A
- Redermic
Deleted or Replaced CAS Registry Numbers
17669-86-2, 20089-87-6
